4-{[rel-(3aR,7aS)-2-(cyclopropanecarbonyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]methyl}benzonitrile
Chemical Structure Depiction of
4-{[rel-(3aR,7aS)-2-(cyclopropanecarbonyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]methyl}benzonitrile
4-{[rel-(3aR,7aS)-2-(cyclopropanecarbonyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]methyl}benzonitrile
Compound characteristics
| Compound ID: | S858-1383 |
| Compound Name: | 4-{[rel-(3aR,7aS)-2-(cyclopropanecarbonyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]methyl}benzonitrile |
| Molecular Weight: | 339.44 |
| Molecular Formula: | C20 H25 N3 O2 |
| Smiles: | C1CC1C(N1C[C@@H]2CCN(Cc3ccc(C#N)cc3)C[C@@]2(C1)CO)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.4096 |
| logD: | 0.0586 |
| logSw: | -1.7375 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 55.209 |
| InChI Key: | NXWROAAWMIOLGF-UYAOXDASSA-N |