|
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-(3-pyridyl)ethanamine
(2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…
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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)
|
0.04 |
4.57 |
-94.65 |
4 |
4 |
2 |
48 |
262.401 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.04 |
3.01 |
-48.49 |
3 |
4 |
1 |
47 |
261.393 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.04 |
3.11 |
-3.24 |
2 |
4 |
0 |
45 |
260.385 |
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-(3-pyridyl)ethanamine
(2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…
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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)
|
0.04 |
4.35 |
-104.26 |
4 |
4 |
2 |
48 |
262.401 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.04 |
2.78 |
-50.02 |
3 |
4 |
1 |
47 |
261.393 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.04 |
2.51 |
-4.38 |
2 |
4 |
0 |
45 |
260.385 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-pyridyl)propan-2-a
(1R,2S)-1-[(9aR)-1,3,4,5,7,8,9,9…
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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)
|
0.45 |
4.7 |
-92.16 |
4 |
4 |
2 |
48 |
276.428 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.45 |
3.14 |
-44.88 |
3 |
4 |
1 |
47 |
275.42 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.45 |
2.83 |
-3.47 |
2 |
4 |
0 |
45 |
274.412 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-pyridyl)propan-2-a
(1R,2R)-1-[(9aR)-1,3,4,5,7,8,9,9…
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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)
|
0.45 |
4.62 |
-102.47 |
4 |
4 |
2 |
48 |
276.428 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.45 |
3.5 |
-3.35 |
2 |
4 |
0 |
45 |
274.412 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.45 |
3.71 |
-39.54 |
3 |
4 |
1 |
47 |
275.42 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-pyridyl)propan-2-a
(1S,2S)-1-[(9aR)-1,3,4,5,7,8,9,9…
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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)
|
0.45 |
5.38 |
-92.24 |
4 |
4 |
2 |
48 |
276.428 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.45 |
3.92 |
-46.14 |
3 |
4 |
1 |
47 |
275.42 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.45 |
3.65 |
-4.09 |
2 |
4 |
0 |
45 |
274.412 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-pyridyl)propan-2-a
(1S,2R)-1-[(9aR)-1,3,4,5,7,8,9,9…
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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)
|
0.45 |
5.56 |
-94.81 |
4 |
4 |
2 |
48 |
276.428 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.45 |
4 |
-40.03 |
3 |
4 |
1 |
47 |
275.42 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.45 |
3.31 |
-3.37 |
2 |
4 |
0 |
45 |
274.412 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-pyridyl)butan-2-am
(1R,2S)-1-[(9aR)-1,3,4,5,7,8,9,9…
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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)
|
0.98 |
5.57 |
-92.17 |
4 |
4 |
2 |
48 |
290.455 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.98 |
4 |
-44.3 |
3 |
4 |
1 |
47 |
289.447 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.98 |
6.04 |
-175.33 |
5 |
4 |
3 |
49 |
291.463 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-pyridyl)butan-2-am
(1R,2R)-1-[(9aR)-1,3,4,5,7,8,9,9…
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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)
|
0.98 |
6.24 |
-96.19 |
4 |
4 |
2 |
48 |
290.455 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.98 |
4.67 |
-46.36 |
3 |
4 |
1 |
47 |
289.447 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.98 |
5.88 |
-175.49 |
5 |
4 |
3 |
49 |
291.463 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-pyridyl)butan-2-am
(1S,2S)-1-[(9aR)-1,3,4,5,7,8,9,9…
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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)
|
0.98 |
6.26 |
-92.15 |
4 |
4 |
2 |
48 |
290.455 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.98 |
4.69 |
-45.51 |
3 |
4 |
1 |
47 |
289.447 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.98 |
6.76 |
-175.57 |
5 |
4 |
3 |
49 |
291.463 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1S,2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-pyridyl)butan-2-am
(1S,2R)-1-[(9aR)-1,3,4,5,7,8,9,9…
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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)
|
0.98 |
6.42 |
-94.84 |
4 |
4 |
2 |
48 |
290.455 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.98 |
4.85 |
-39.27 |
3 |
4 |
1 |
47 |
289.447 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.98 |
6.93 |
-176.42 |
5 |
4 |
3 |
49 |
291.463 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-pyridyl]methanamine
[3-[[(9aR)-1,3,4,5,7,8,9,9a-octa…
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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)
|
0.64 |
5.26 |
-99.36 |
4 |
4 |
2 |
48 |
262.401 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.64 |
4.56 |
-33.58 |
3 |
4 |
1 |
47 |
261.393 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.64 |
3.18 |
-4.65 |
2 |
4 |
0 |
45 |
260.385 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]pyridine-2-carbonitrile
3-[[(9aR)-1,3,4,5,7,8,9,9a-octah…
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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)
|
1.22 |
6.59 |
-35.16 |
1 |
4 |
1 |
44 |
257.361 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.22 |
5.01 |
-9.8 |
0 |
4 |
0 |
43 |
256.353 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.22 |
8.45 |
-107.76 |
2 |
4 |
2 |
46 |
258.369 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]pyridine-2-carbothioamid
3-[[(9aR)-1,3,4,5,7,8,9,9a-octah…
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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)
|
1.26 |
6.16 |
-29.44 |
3 |
4 |
1 |
47 |
291.444 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.26 |
4.61 |
-6.75 |
2 |
4 |
0 |
45 |
290.436 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.26 |
6.93 |
-91.89 |
4 |
4 |
2 |
48 |
292.452 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]pyridine-2-carboxamidine
3-[[(9aR)-1,3,4,5,7,8,9,9a-octah…
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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)
|
-0.15 |
4.04 |
-83.83 |
5 |
5 |
2 |
72 |
275.4 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-0.15 |
2.48 |
-30.03 |
4 |
5 |
1 |
71 |
274.392 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.15 |
5.59 |
-193.76 |
6 |
5 |
3 |
73 |
276.408 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]pyridin-2-amine
5-[[(9aR)-1,3,4,5,7,8,9,9a-octah…
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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)
|
0.88 |
5.4 |
-36.97 |
3 |
4 |
1 |
47 |
247.366 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.88 |
5.02 |
-32.92 |
3 |
4 |
1 |
47 |
247.366 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.88 |
5.5 |
-74.89 |
4 |
4 |
2 |
48 |
248.374 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-methyl-pyridin-2-amin
5-[[(9aR)-1,3,4,5,7,8,9,9a-octah…
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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)
|
1.26 |
6.31 |
-37.05 |
2 |
4 |
1 |
33 |
261.393 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.26 |
6.41 |
-73.96 |
3 |
4 |
2 |
34 |
262.401 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.26 |
5.93 |
-33.07 |
2 |
4 |
1 |
33 |
261.393 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-ethyl-pyridin-2-amine
5-[[(9aR)-1,3,4,5,7,8,9,9a-octah…
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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)
|
1.63 |
7.12 |
-36.76 |
2 |
4 |
1 |
33 |
275.42 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.63 |
6.73 |
-32.75 |
2 |
4 |
1 |
33 |
275.42 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.63 |
7.21 |
-73.97 |
3 |
4 |
2 |
34 |
276.428 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-propyl-pyridin-2-amin
5-[[(9aR)-1,3,4,5,7,8,9,9a-octah…
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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)
|
2.13 |
7.88 |
-36.71 |
2 |
4 |
1 |
33 |
289.447 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.13 |
7.97 |
-74.48 |
3 |
4 |
2 |
34 |
290.455 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.13 |
7.5 |
-32.59 |
2 |
4 |
1 |
33 |
289.447 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]pyridin-2-amine
3-[[(9aR)-1,3,4,5,7,8,9,9a-octah…
Find On:
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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)
|
0.83 |
5.69 |
-36.67 |
3 |
4 |
1 |
47 |
247.366 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.83 |
3.85 |
-4.42 |
2 |
4 |
0 |
45 |
246.358 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.83 |
5.42 |
-33.87 |
3 |
4 |
1 |
47 |
247.366 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-methyl-pyridin-2-amin
3-[[(9aR)-1,3,4,5,7,8,9,9a-octah…
Find On:
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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)
|
1.20 |
7 |
-36.79 |
2 |
4 |
1 |
33 |
261.393 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.20 |
6.82 |
-74.19 |
3 |
4 |
2 |
34 |
262.401 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.20 |
6.44 |
-34.27 |
2 |
4 |
1 |
33 |
261.393 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-ethyl-pyridin-2-amine
3-[[(9aR)-1,3,4,5,7,8,9,9a-octah…
Find On:
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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)
|
1.58 |
7.82 |
-36.32 |
2 |
4 |
1 |
33 |
275.42 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.58 |
7.27 |
-34.24 |
2 |
4 |
1 |
33 |
275.42 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.58 |
7.65 |
-74.04 |
3 |
4 |
2 |
34 |
276.428 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-propyl-pyridin-2-amin
3-[[(9aR)-1,3,4,5,7,8,9,9a-octah…
Find On:
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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)
|
2.08 |
8.58 |
-36.63 |
2 |
4 |
1 |
33 |
289.447 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.08 |
8.04 |
-34.38 |
2 |
4 |
1 |
33 |
289.447 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.08 |
8.41 |
-74.62 |
3 |
4 |
2 |
34 |
290.455 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-pyridyl]hydrazine
[3-[[(9aR)-1,3,4,5,7,8,9,9a-octa…
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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)
|
0.59 |
5.54 |
-38.25 |
4 |
5 |
1 |
59 |
262.381 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.59 |
5.72 |
-75.26 |
5 |
5 |
2 |
60 |
263.389 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.59 |
5.3 |
-35.34 |
4 |
5 |
1 |
59 |
262.381 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-pyridyl]hydrazine
[5-[[(9aR)-1,3,4,5,7,8,9,9a-octa…
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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)
|
0.64 |
5.31 |
-38.18 |
4 |
5 |
1 |
59 |
262.381 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.64 |
4.93 |
-34.15 |
4 |
5 |
1 |
59 |
262.381 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.64 |
5.4 |
-73.65 |
5 |
5 |
2 |
60 |
263.389 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]pyridine-2-carboxylic
3-[[(9aR)-1,3,4,5,7,8,9,9a-octah…
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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)
|
1.03 |
7.38 |
-44.68 |
1 |
5 |
0 |
61 |
275.352 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.03 |
5.95 |
-56.35 |
0 |
5 |
-1 |
59 |
274.344 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.03 |
7.52 |
-56.9 |
1 |
5 |
0 |
61 |
275.352 |
3 |
↓
|
|