|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclohexyl-ethanamine
(2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.98 |
6.77 |
-103.85 |
4 |
3 |
2 |
35 |
267.461 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.98 |
5.21 |
-47.16 |
3 |
3 |
1 |
34 |
266.453 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclohexyl-ethanamine
(2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.98 |
6.06 |
-102.17 |
4 |
3 |
2 |
35 |
267.461 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.98 |
4.48 |
-46.39 |
3 |
3 |
1 |
34 |
266.453 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
1-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclohexanecarbaldehyde
1-[[(9aR)-1,3,4,5,7,8,9,9a-octah…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.70 |
8.54 |
-32.41 |
1 |
3 |
1 |
25 |
265.421 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.70 |
6.98 |
-5.17 |
0 |
3 |
0 |
24 |
264.413 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.70 |
9.88 |
-109.66 |
2 |
3 |
2 |
26 |
266.429 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
1-[1-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclohexyl]-N-methyl-
1-[1-[[(9aR)-1,3,4,5,7,8,9,9a-oc…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.67 |
8.4 |
-91.5 |
3 |
3 |
2 |
24 |
281.488 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.67 |
6.81 |
-40.1 |
2 |
3 |
1 |
23 |
280.48 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.67 |
9.74 |
-200.96 |
4 |
3 |
3 |
25 |
282.496 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
N-[[1-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclohexyl]methyl]et
N-[[1-[[(9aR)-1,3,4,5,7,8,9,9a-o…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.69 |
9.24 |
-91.6 |
3 |
3 |
2 |
24 |
295.515 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.69 |
7.65 |
-38.89 |
2 |
3 |
1 |
23 |
294.507 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.69 |
10.58 |
-203.66 |
4 |
3 |
3 |
25 |
296.523 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[1-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclohexyl]methanamine
[1-[[(9aR)-1,3,4,5,7,8,9,9a-octa…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.69 |
6.94 |
-90.53 |
4 |
3 |
2 |
35 |
267.461 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.69 |
5.37 |
-46.4 |
3 |
3 |
1 |
34 |
266.453 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.69 |
7.88 |
-204.8 |
5 |
3 |
3 |
37 |
268.469 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methyl-cyc
(1S,2S,4R)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.55 |
6.79 |
-86.99 |
4 |
3 |
2 |
35 |
267.461 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.55 |
5.22 |
-43.29 |
3 |
3 |
1 |
34 |
266.453 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.55 |
8.43 |
-202.15 |
5 |
3 |
3 |
37 |
268.469 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methyl-cyc
(1S,2S,4S)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.55 |
6.39 |
-88.32 |
4 |
3 |
2 |
35 |
267.461 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.55 |
4.81 |
-44.86 |
3 |
3 |
1 |
34 |
266.453 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.55 |
8.03 |
-204.68 |
5 |
3 |
3 |
37 |
268.469 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methyl-cyc
(1R,2S,4R)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.55 |
6.63 |
-88.61 |
4 |
3 |
2 |
35 |
267.461 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.55 |
5.05 |
-44.71 |
3 |
3 |
1 |
34 |
266.453 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.55 |
8.26 |
-205.83 |
5 |
3 |
3 |
37 |
268.469 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methyl-cyc
(1R,2S,4S)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.55 |
6.41 |
-88.82 |
4 |
3 |
2 |
35 |
267.461 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.55 |
4.84 |
-45.02 |
3 |
3 |
1 |
34 |
266.453 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.55 |
8.05 |
-205.87 |
5 |
3 |
3 |
37 |
268.469 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N,4-dimethyl
(1S,2S,4R)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.46 |
8.54 |
-81.83 |
3 |
3 |
2 |
24 |
281.488 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.46 |
6.97 |
-37.71 |
2 |
3 |
1 |
23 |
280.48 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.46 |
10.18 |
-197.19 |
4 |
3 |
3 |
25 |
282.496 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N,4-dimethyl
(1S,2S,4S)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.46 |
8.09 |
-83.32 |
3 |
3 |
2 |
24 |
281.488 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.46 |
6.52 |
-39.42 |
2 |
3 |
1 |
23 |
280.48 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.46 |
9.75 |
-199.99 |
4 |
3 |
3 |
25 |
282.496 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N,4-dimethyl
(1R,2S,4R)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.46 |
8.35 |
-83.47 |
3 |
3 |
2 |
24 |
281.488 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.46 |
6.77 |
-39.18 |
2 |
3 |
1 |
23 |
280.48 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.46 |
9.98 |
-200.7 |
4 |
3 |
3 |
25 |
282.496 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N,4-dimethyl
(1R,2S,4S)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.46 |
8.12 |
-83.57 |
3 |
3 |
2 |
24 |
281.488 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.46 |
6.55 |
-39.3 |
2 |
3 |
1 |
23 |
280.48 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.46 |
9.75 |
-200.61 |
4 |
3 |
3 |
25 |
282.496 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2R,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-ethyl-4-me
(1R,2R,4S)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.83 |
9.46 |
-80.28 |
3 |
3 |
2 |
24 |
295.515 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
7.9 |
-36.47 |
2 |
3 |
1 |
23 |
294.507 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.83 |
11.04 |
-208.18 |
4 |
3 |
3 |
25 |
296.523 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2R,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-ethyl-4-me
(1S,2R,4S)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.83 |
9.34 |
-84.58 |
3 |
3 |
2 |
24 |
295.515 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
7.78 |
-38.42 |
2 |
3 |
1 |
23 |
294.507 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.83 |
10.87 |
-201.19 |
4 |
3 |
3 |
25 |
296.523 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2R,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-ethyl-4-me
(1R,2R,4R)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.83 |
9.09 |
-85.06 |
3 |
3 |
2 |
24 |
295.515 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
7.53 |
-38.81 |
2 |
3 |
1 |
23 |
294.507 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.83 |
10.63 |
-201.18 |
4 |
3 |
3 |
25 |
296.523 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2R,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-ethyl-4-me
(1S,2R,4R)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.83 |
9.12 |
-84.59 |
3 |
3 |
2 |
24 |
295.515 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
7.56 |
-38.52 |
2 |
3 |
1 |
23 |
294.507 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.83 |
10.65 |
-200.76 |
4 |
3 |
3 |
25 |
296.523 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-ethyl-cycl
(1S,2S,4R)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.23 |
7.44 |
-87.67 |
4 |
3 |
2 |
35 |
281.488 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.23 |
5.87 |
-43.64 |
3 |
3 |
1 |
34 |
280.48 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.23 |
9.07 |
-203.87 |
5 |
3 |
3 |
37 |
282.496 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-ethyl-cycl
(1S,2S,4S)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.23 |
7.03 |
-88.61 |
4 |
3 |
2 |
35 |
281.488 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.23 |
5.46 |
-44.98 |
3 |
3 |
1 |
34 |
280.48 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.23 |
8.68 |
-206.26 |
5 |
3 |
3 |
37 |
282.496 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-ethyl-cycl
(1R,2S,4R)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.23 |
7.28 |
-88.92 |
4 |
3 |
2 |
35 |
281.488 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.23 |
5.7 |
-44.86 |
3 |
3 |
1 |
34 |
280.48 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.23 |
8.91 |
-207.09 |
5 |
3 |
3 |
37 |
282.496 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-ethyl-cycl
(1R,2S,4S)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.23 |
7.03 |
-89.59 |
4 |
3 |
2 |
35 |
281.488 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.23 |
5.45 |
-45.41 |
3 |
3 |
1 |
34 |
280.48 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.23 |
8.66 |
-208.29 |
5 |
3 |
3 |
37 |
282.496 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-ethyl-N-me
(1S,2S,4R)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.14 |
9.2 |
-82.49 |
3 |
3 |
2 |
24 |
295.515 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.14 |
7.63 |
-38.09 |
2 |
3 |
1 |
23 |
294.507 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.14 |
10.84 |
-199.07 |
4 |
3 |
3 |
25 |
296.523 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-ethyl-N-me
(1S,2S,4S)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.14 |
8.74 |
-83.77 |
3 |
3 |
2 |
24 |
295.515 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.14 |
7.17 |
-39.53 |
2 |
3 |
1 |
23 |
294.507 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.14 |
10.39 |
-201.6 |
4 |
3 |
3 |
25 |
296.523 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-ethyl-N-me
(1R,2S,4R)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.14 |
8.98 |
-83.75 |
3 |
3 |
2 |
24 |
295.515 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.14 |
7.42 |
-39.28 |
2 |
3 |
1 |
23 |
294.507 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.14 |
10.63 |
-202.05 |
4 |
3 |
3 |
25 |
296.523 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-ethyl-N-me
(1R,2S,4S)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.14 |
8.75 |
-84.3 |
3 |
3 |
2 |
24 |
295.515 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.14 |
7.16 |
-39.67 |
2 |
3 |
1 |
23 |
294.507 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.14 |
10.37 |
-203.15 |
4 |
3 |
3 |
25 |
296.523 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-propyl-cyc
(1S,2S,4R)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.79 |
8.2 |
-87.93 |
4 |
3 |
2 |
35 |
295.515 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.79 |
6.62 |
-43.81 |
3 |
3 |
1 |
34 |
294.507 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.79 |
9.83 |
-204.7 |
5 |
3 |
3 |
37 |
296.523 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-propyl-cyc
(1S,2S,4S)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.79 |
7.8 |
-88.89 |
4 |
3 |
2 |
35 |
295.515 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.79 |
6.22 |
-45.02 |
3 |
3 |
1 |
34 |
294.507 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.79 |
9.43 |
-207.4 |
5 |
3 |
3 |
37 |
296.523 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-propyl-cyc
(1R,2S,4R)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.79 |
8.03 |
-89.11 |
4 |
3 |
2 |
35 |
295.515 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.79 |
6.46 |
-44.94 |
3 |
3 |
1 |
34 |
294.507 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.79 |
9.67 |
-207.69 |
5 |
3 |
3 |
37 |
296.523 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-propyl-cyc
(1R,2S,4S)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.79 |
7.79 |
-89.94 |
4 |
3 |
2 |
35 |
295.515 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.79 |
6.22 |
-45.62 |
3 |
3 |
1 |
34 |
294.507 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.79 |
9.43 |
-209.41 |
5 |
3 |
3 |
37 |
296.523 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-isopropyl-
(1S,2S,4R)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.05 |
7.91 |
-88.6 |
4 |
3 |
2 |
35 |
295.515 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.05 |
6.33 |
-43.98 |
3 |
3 |
1 |
34 |
294.507 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.05 |
9.55 |
-206.66 |
5 |
3 |
3 |
37 |
296.523 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-isopropyl-
(1S,2S,4S)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.05 |
7.51 |
-89.4 |
4 |
3 |
2 |
35 |
295.515 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.05 |
5.94 |
-44.91 |
3 |
3 |
1 |
34 |
294.507 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.05 |
9.15 |
-208.71 |
5 |
3 |
3 |
37 |
296.523 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-isopropyl-
(1R,2S,4R)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.05 |
7.75 |
-89.59 |
4 |
3 |
2 |
35 |
295.515 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.05 |
6.18 |
-44.92 |
3 |
3 |
1 |
34 |
294.507 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.05 |
9.39 |
-209.59 |
5 |
3 |
3 |
37 |
296.523 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-isopropyl-
(1R,2S,4S)-2-[[(9aR)-1,3,4,5,7,8…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.05 |
7.47 |
-90.68 |
4 |
3 |
2 |
35 |
295.515 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.05 |
5.9 |
-45.76 |
3 |
3 |
1 |
34 |
294.507 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.05 |
9.09 |
-211.56 |
5 |
3 |
3 |
37 |
296.523 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclohexanamine
(1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.54 |
5.78 |
-87.23 |
4 |
3 |
2 |
35 |
253.434 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.54 |
4.21 |
-44.18 |
3 |
3 |
1 |
34 |
252.426 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.54 |
7.43 |
-201.34 |
5 |
3 |
3 |
37 |
254.442 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclohexanamine
(1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.54 |
6.03 |
-87.72 |
4 |
3 |
2 |
35 |
253.434 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.54 |
4.45 |
-44.12 |
3 |
3 |
1 |
34 |
252.426 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.54 |
7.65 |
-203.11 |
5 |
3 |
3 |
37 |
254.442 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclohexanamine
(1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.54 |
6.16 |
-89.9 |
4 |
3 |
2 |
35 |
253.434 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.54 |
4.6 |
-44.95 |
3 |
3 |
1 |
34 |
252.426 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.54 |
7.71 |
-203.63 |
5 |
3 |
3 |
37 |
254.442 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclohexanamine
(1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.54 |
6.26 |
-84.8 |
4 |
3 |
2 |
35 |
253.434 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.54 |
4.7 |
-42.64 |
3 |
3 |
1 |
34 |
252.426 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.54 |
7.83 |
-210.23 |
5 |
3 |
3 |
37 |
254.442 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-methyl-cycloh
(1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.45 |
8.02 |
-79.95 |
3 |
3 |
2 |
24 |
267.461 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.45 |
6.45 |
-37.1 |
2 |
3 |
1 |
23 |
266.453 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.45 |
9.6 |
-204.68 |
4 |
3 |
3 |
25 |
268.469 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-methyl-cycloh
(1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.45 |
7.88 |
-84.65 |
3 |
3 |
2 |
24 |
267.461 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.45 |
6.32 |
-39.31 |
2 |
3 |
1 |
23 |
266.453 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.45 |
9.41 |
-198.36 |
4 |
3 |
3 |
25 |
268.469 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-methyl-cycloh
(1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.45 |
7.75 |
-82.59 |
3 |
3 |
2 |
24 |
267.461 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.45 |
6.17 |
-38.58 |
2 |
3 |
1 |
23 |
266.453 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.45 |
9.37 |
-198.04 |
4 |
3 |
3 |
25 |
268.469 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-methyl-cycloh
(1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.45 |
7.94 |
-81 |
3 |
3 |
2 |
24 |
267.461 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.45 |
6.37 |
-37.11 |
2 |
3 |
1 |
23 |
266.453 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.45 |
9.58 |
-194.68 |
4 |
3 |
3 |
25 |
268.469 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-ethyl-cyclohe
(1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.83 |
8.85 |
-79.32 |
3 |
3 |
2 |
24 |
281.488 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
7.29 |
-35.74 |
2 |
3 |
1 |
23 |
280.48 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.83 |
10.43 |
-205.59 |
4 |
3 |
3 |
25 |
282.496 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-ethyl-cyclohe
(1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.83 |
8.74 |
-83.51 |
3 |
3 |
2 |
24 |
281.488 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
7.18 |
-37.81 |
2 |
3 |
1 |
23 |
280.48 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.83 |
10.26 |
-198.33 |
4 |
3 |
3 |
25 |
282.496 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-ethyl-cyclohe
(1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.83 |
8.59 |
-81.59 |
3 |
3 |
2 |
24 |
281.488 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
7.02 |
-37.21 |
2 |
3 |
1 |
23 |
280.48 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.83 |
10.22 |
-198.06 |
4 |
3 |
3 |
25 |
282.496 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-ethyl-cyclohe
(1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.83 |
8.77 |
-80 |
3 |
3 |
2 |
24 |
281.488 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
7.2 |
-35.71 |
2 |
3 |
1 |
23 |
280.48 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.83 |
10.4 |
-194.94 |
4 |
3 |
3 |
25 |
282.496 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-propyl-cycloh
(1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.33 |
9.61 |
-80.51 |
3 |
3 |
2 |
24 |
295.515 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.33 |
8.05 |
-36.45 |
2 |
3 |
1 |
23 |
294.507 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.33 |
11.19 |
-208.4 |
4 |
3 |
3 |
25 |
296.523 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-propyl-cycloh
(1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.33 |
9.49 |
-84.98 |
3 |
3 |
2 |
24 |
295.515 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.33 |
7.93 |
-38.63 |
2 |
3 |
1 |
23 |
294.507 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.33 |
11.03 |
-201.3 |
4 |
3 |
3 |
25 |
296.523 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-propyl-cycloh
(1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.33 |
9.34 |
-82.87 |
3 |
3 |
2 |
24 |
295.515 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.33 |
7.78 |
-37.92 |
2 |
3 |
1 |
23 |
294.507 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.33 |
10.98 |
-201.01 |
4 |
3 |
3 |
25 |
296.523 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-propyl-cycloh
(1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…
Find On:
PubMed —
Wikipedia —
Google
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.33 |
9.53 |
-81.3 |
3 |
3 |
2 |
24 |
295.515 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.33 |
7.96 |
-36.46 |
2 |
3 |
1 |
23 |
294.507 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.33 |
11.17 |
-197.66 |
4 |
3 |
3 |
25 |
296.523 |
5 |
↓
|
|