Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| July 18th, 2011 |
25 |
No
|
Popular Name:
(3aS,4S,6aR)-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-oxo-pentyl]-1,3,3a,4,6
(3aS,4S,6aR)-4-[5-[(1R)-1-methyl…
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SDF
SMILES
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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 |
6.78 |
-22.37 |
2 |
6 |
0 |
66 |
362.499 |
5 |
↓
|
Rings
-
Pyrrole
-
Tetrahydrothiophene
-
Ethyleneurea
-
1,2,3,6-tetrahydropyrazine
-
1,3,3a,4,6,6a-hexahydrothieno[3,…
![1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one](//zinc12.docking.org/img/rings/20464.gif)
-
1,2,3,4-tetrahydropyrrolo[1,2-a]…
![1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine](//zinc12.docking.org/img/rings/3060.gif)
-
6-[5-(3,4-dihydro-1H-pyrrolo[1,2…
![6-[5-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-keto-pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one](//zinc12.docking.org/img/rings/412799.gif)
No pre-computed analogs available. Try a structural similarity search.
![1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one](http://zinc12.docking.org/img/rings/20464.gif)
![1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine](http://zinc12.docking.org/img/rings/3060.gif)
![6-[5-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-keto-pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one](http://zinc12.docking.org/img/rings/412799.gif)