|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
4-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]aniline
4-[[(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)
|
1.37 |
6.3 |
-32.9 |
3 |
3 |
1 |
34 |
246.378 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.37 |
5.92 |
-30.55 |
3 |
3 |
1 |
34 |
246.378 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.37 |
7.85 |
-102.91 |
4 |
3 |
2 |
35 |
247.386 |
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]-4-methoxy-aniline
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)
|
1.35 |
5.92 |
-29.83 |
3 |
4 |
1 |
43 |
276.404 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.35 |
5.49 |
-30.8 |
3 |
4 |
1 |
43 |
276.404 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.35 |
7.46 |
-99.47 |
4 |
4 |
2 |
44 |
277.412 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]aniline
2-[[(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)
|
1.73 |
6.63 |
-32.84 |
3 |
3 |
1 |
34 |
246.378 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.73 |
6.14 |
-31.68 |
3 |
3 |
1 |
34 |
246.378 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.73 |
8.17 |
-103.77 |
4 |
3 |
2 |
35 |
247.386 |
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]aniline
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)
|
1.34 |
6.29 |
-33.33 |
3 |
3 |
1 |
34 |
246.378 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.34 |
5.91 |
-30.91 |
3 |
3 |
1 |
34 |
246.378 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.34 |
7.84 |
-103.89 |
4 |
3 |
2 |
35 |
247.386 |
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]-2-methoxy-aniline
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)
|
1.76 |
5.71 |
-35.69 |
3 |
4 |
1 |
43 |
276.404 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.76 |
5.33 |
-32.32 |
3 |
4 |
1 |
43 |
276.404 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.76 |
7.26 |
-106.62 |
4 |
4 |
2 |
44 |
277.412 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-fluoro-aniline
2-[[(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)
|
1.87 |
6.7 |
-36.68 |
3 |
3 |
1 |
34 |
264.368 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.87 |
4.63 |
-3.65 |
2 |
3 |
0 |
32 |
263.36 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.87 |
6.21 |
-34.32 |
3 |
3 |
1 |
34 |
264.368 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-3-bromo-aniline
2-[[(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)
|
2.49 |
7.04 |
-29.68 |
3 |
3 |
1 |
34 |
325.274 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.49 |
5.04 |
-3.56 |
2 |
3 |
0 |
32 |
324.266 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.49 |
6.6 |
-31.07 |
3 |
3 |
1 |
34 |
325.274 |
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]-2-chloro-aniline
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)
|
2.38 |
6.87 |
-37.53 |
3 |
3 |
1 |
34 |
280.823 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.38 |
6.49 |
-32.22 |
3 |
3 |
1 |
34 |
280.823 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.38 |
8.41 |
-109.48 |
4 |
3 |
2 |
35 |
281.831 |
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]-4-chloro-aniline
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)
|
1.98 |
6.88 |
-30.79 |
3 |
3 |
1 |
34 |
280.823 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.98 |
4.93 |
-3.68 |
2 |
3 |
0 |
32 |
279.815 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.98 |
6.49 |
-30.28 |
3 |
3 |
1 |
34 |
280.823 |
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]-4-ethoxy-aniline
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)
|
1.73 |
6.84 |
-29.44 |
3 |
4 |
1 |
43 |
290.431 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.73 |
6.42 |
-30.63 |
3 |
4 |
1 |
43 |
290.431 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.73 |
8.39 |
-99.61 |
4 |
4 |
2 |
44 |
291.439 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-amino-phenol
2-[[(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)
|
1.28 |
3.68 |
-32.43 |
4 |
4 |
1 |
54 |
262.377 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.28 |
3.17 |
-31.24 |
4 |
4 |
1 |
54 |
262.377 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.28 |
5.23 |
-100.71 |
5 |
4 |
2 |
55 |
263.385 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
4-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-amino-phenol
4-[[(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)
|
1.49 |
3.56 |
-36.42 |
4 |
4 |
1 |
54 |
262.377 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.49 |
3.18 |
-32.66 |
4 |
4 |
1 |
54 |
262.377 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.49 |
5.1 |
-107.19 |
5 |
4 |
2 |
55 |
263.385 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
4-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-3-amino-benzamide
4-[[(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)
|
0.52 |
3.35 |
-45.14 |
5 |
5 |
1 |
77 |
289.403 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.52 |
3.09 |
-39.51 |
5 |
5 |
1 |
77 |
289.403 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.52 |
4.91 |
-117.65 |
6 |
5 |
2 |
78 |
290.411 |
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]-2-methyl-aniline
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)
|
2.13 |
7.09 |
-32.61 |
3 |
3 |
1 |
34 |
260.405 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.13 |
7.24 |
-31.82 |
3 |
3 |
1 |
34 |
260.405 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.13 |
8.65 |
-104.24 |
4 |
3 |
2 |
35 |
261.413 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
4-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-3-bromo-aniline
4-[[(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)
|
2.11 |
6.99 |
-30.24 |
3 |
3 |
1 |
34 |
325.274 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.11 |
6.67 |
-30.02 |
3 |
3 |
1 |
34 |
325.274 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.11 |
8.55 |
-97.72 |
4 |
3 |
2 |
35 |
326.282 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-chloro-aniline
2-[[(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)
|
2.38 |
7.1 |
-37.39 |
3 |
3 |
1 |
34 |
280.823 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.38 |
6.84 |
-33.47 |
3 |
3 |
1 |
34 |
280.823 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.38 |
8.64 |
-109.82 |
4 |
3 |
2 |
35 |
281.831 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
4-[(1S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]aniline
4-[(1S)-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)
|
1.93 |
6.9 |
-30.04 |
3 |
3 |
1 |
34 |
260.405 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.93 |
6.85 |
-31.1 |
3 |
3 |
1 |
34 |
260.405 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.93 |
8.44 |
-101.72 |
4 |
3 |
2 |
35 |
261.413 |
2 |
↓
|
|
|
Analogs
Draw
Identity
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Popular Name:
4-[(1R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]aniline
4-[(1R)-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)
|
1.93 |
6.93 |
-29.89 |
3 |
3 |
1 |
34 |
260.405 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.93 |
6.81 |
-29.98 |
3 |
3 |
1 |
34 |
260.405 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.93 |
8.49 |
-99.83 |
4 |
3 |
2 |
35 |
261.413 |
2 |
↓
|
|
|
Analogs
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Identity
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Popular Name:
3-[(1S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]aniline
3-[(1S)-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)
|
1.90 |
6.9 |
-30.27 |
3 |
3 |
1 |
34 |
260.405 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.90 |
6.85 |
-31.28 |
3 |
3 |
1 |
34 |
260.405 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.90 |
8.44 |
-102.13 |
4 |
3 |
2 |
35 |
261.413 |
2 |
↓
|
|
|
Analogs
Draw
Identity
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Popular Name:
3-[(1R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]aniline
3-[(1R)-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)
|
1.90 |
6.93 |
-30.21 |
3 |
3 |
1 |
34 |
260.405 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.90 |
6.81 |
-30.14 |
3 |
3 |
1 |
34 |
260.405 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.90 |
8.49 |
-100.22 |
4 |
3 |
2 |
35 |
261.413 |
2 |
↓
|
|
|
Analogs
Draw
Identity
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Popular Name:
(1S,2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(p-tolyl)propan-2-ami
(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)
|
2.13 |
8.19 |
-94.87 |
4 |
3 |
2 |
35 |
289.467 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.13 |
6.63 |
-38.45 |
3 |
3 |
1 |
34 |
288.459 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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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-(p-tolyl)propan-2-ami
(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)
|
2.13 |
8 |
-92.36 |
4 |
3 |
2 |
35 |
289.467 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.13 |
6.37 |
-38.65 |
3 |
3 |
1 |
34 |
288.459 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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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-(p-tolyl)propan-2-ami
(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)
|
2.13 |
7.96 |
-88.73 |
4 |
3 |
2 |
35 |
289.467 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.13 |
6.47 |
-41.37 |
3 |
3 |
1 |
34 |
288.459 |
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-(p-tolyl)propan-2-ami
(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)
|
2.13 |
7.2 |
-88.41 |
4 |
3 |
2 |
35 |
289.467 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.13 |
5.63 |
-41.13 |
3 |
3 |
1 |
34 |
288.459 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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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-(4-chlorophenyl)propa
(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)
|
2.36 |
7.04 |
-93.69 |
4 |
3 |
2 |
35 |
309.885 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
5.48 |
-44.97 |
3 |
3 |
1 |
34 |
308.877 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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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-(4-chlorophenyl)propa
(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)
|
2.36 |
6.93 |
-103.14 |
4 |
3 |
2 |
35 |
309.885 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
5.36 |
-46.91 |
3 |
3 |
1 |
34 |
308.877 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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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-(4-chlorophenyl)propa
(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)
|
2.36 |
7.78 |
-94.2 |
4 |
3 |
2 |
35 |
309.885 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
6.22 |
-45.36 |
3 |
3 |
1 |
34 |
308.877 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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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-(4-chlorophenyl)propa
(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)
|
2.36 |
7.97 |
-99.61 |
4 |
3 |
2 |
35 |
309.885 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
6.4 |
-41.9 |
3 |
3 |
1 |
34 |
308.877 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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70%
Popular Name:
(2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(m-tolyl)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)
|
1.70 |
6.94 |
-98.07 |
4 |
3 |
2 |
35 |
275.44 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.70 |
5.38 |
-45.11 |
3 |
3 |
1 |
34 |
274.432 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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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-(m-tolyl)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)
|
1.70 |
6.95 |
-95.19 |
4 |
3 |
2 |
35 |
275.44 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.70 |
5.4 |
-44.35 |
3 |
3 |
1 |
34 |
274.432 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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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-chlorophenyl)propa
(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)
|
2.34 |
7.03 |
-91.18 |
4 |
3 |
2 |
35 |
309.885 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.34 |
5.47 |
-42.83 |
3 |
3 |
1 |
34 |
308.877 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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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-chlorophenyl)propa
(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)
|
2.34 |
6.93 |
-100.89 |
4 |
3 |
2 |
35 |
309.885 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.34 |
5.36 |
-45.09 |
3 |
3 |
1 |
34 |
308.877 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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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-chlorophenyl)propa
(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)
|
2.34 |
7.78 |
-92.06 |
4 |
3 |
2 |
35 |
309.885 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.34 |
6.23 |
-42.5 |
3 |
3 |
1 |
34 |
308.877 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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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-chlorophenyl)propa
(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)
|
2.34 |
7.97 |
-100.18 |
4 |
3 |
2 |
35 |
309.885 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.34 |
6.4 |
-41.98 |
3 |
3 |
1 |
34 |
308.877 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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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-methoxyphenyl)ethanam
(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)
|
1.31 |
5.68 |
-91.88 |
4 |
4 |
2 |
45 |
291.439 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.31 |
4.1 |
-43.66 |
3 |
4 |
1 |
43 |
290.431 |
4 |
↓
|
|
|
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-methoxyphenyl)ethanam
(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)
|
1.31 |
5.42 |
-101.34 |
4 |
4 |
2 |
45 |
291.439 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.31 |
3.85 |
-47.37 |
3 |
4 |
1 |
43 |
290.431 |
4 |
↓
|
|
|
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-(2-methoxyphenyl)ethanam
(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)
|
1.29 |
5.86 |
-103.5 |
4 |
4 |
2 |
45 |
291.439 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.29 |
4.29 |
-44.54 |
3 |
4 |
1 |
43 |
290.431 |
4 |
↓
|
|
|
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-(2-methoxyphenyl)ethanam
(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)
|
1.29 |
6.49 |
-98.81 |
4 |
4 |
2 |
45 |
291.439 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.29 |
4.93 |
-38.97 |
3 |
4 |
1 |
43 |
290.431 |
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-(m-tolyl)propan-2-ami
(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)
|
2.11 |
8.18 |
-94.95 |
4 |
3 |
2 |
35 |
289.467 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.11 |
6.62 |
-38.48 |
3 |
3 |
1 |
34 |
288.459 |
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-(m-tolyl)propan-2-ami
(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)
|
2.11 |
7.08 |
-98.44 |
4 |
3 |
2 |
35 |
289.467 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.11 |
6.36 |
-38.58 |
3 |
3 |
1 |
34 |
288.459 |
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-(m-tolyl)propan-2-ami
(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)
|
2.11 |
7.94 |
-89.11 |
4 |
3 |
2 |
35 |
289.467 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.11 |
6.46 |
-41.36 |
3 |
3 |
1 |
34 |
288.459 |
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-(m-tolyl)propan-2-ami
(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)
|
2.11 |
7.19 |
-88.53 |
4 |
3 |
2 |
35 |
289.467 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.11 |
5.62 |
-41.12 |
3 |
3 |
1 |
34 |
288.459 |
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-phenyl-propan-2-amine
(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)
|
1.68 |
6.52 |
-88.21 |
4 |
3 |
2 |
35 |
275.44 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.68 |
4.96 |
-41.03 |
3 |
3 |
1 |
34 |
274.432 |
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-phenyl-propan-2-amine
(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)
|
1.68 |
7.24 |
-92.45 |
4 |
3 |
2 |
35 |
275.44 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.68 |
5.69 |
-38.43 |
3 |
3 |
1 |
34 |
274.432 |
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-phenyl-propan-2-amine
(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)
|
1.68 |
7.28 |
-88.44 |
4 |
3 |
2 |
35 |
275.44 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.68 |
5.79 |
-41.57 |
3 |
3 |
1 |
34 |
274.432 |
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-phenyl-propan-2-amine
(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)
|
1.68 |
7.44 |
-94.54 |
4 |
3 |
2 |
35 |
275.44 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.68 |
5.88 |
-38.38 |
3 |
3 |
1 |
34 |
274.432 |
3 |
↓
|
|
|
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-chlorophenyl)ethanami
(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)
|
1.94 |
6.9 |
-94.78 |
4 |
3 |
2 |
35 |
295.858 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.94 |
5.32 |
-48 |
3 |
3 |
1 |
34 |
294.85 |
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-chlorophenyl)ethanami
(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)
|
1.94 |
6.63 |
-102.43 |
4 |
3 |
2 |
35 |
295.858 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.94 |
5.07 |
-47.13 |
3 |
3 |
1 |
34 |
294.85 |
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-(o-tolyl)propan-2-ami
(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)
|
2.08 |
7.85 |
-95.44 |
4 |
3 |
2 |
35 |
289.467 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.08 |
6.29 |
-38.87 |
3 |
3 |
1 |
34 |
288.459 |
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-(o-tolyl)propan-2-ami
(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)
|
2.08 |
8.19 |
-93.07 |
4 |
3 |
2 |
35 |
289.467 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.08 |
5.52 |
-43.4 |
3 |
3 |
1 |
34 |
288.459 |
3 |
↓
|
|