4-[rel-(3aR,7aR)-2-acetyl-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridine-5-carbonyl]benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aR)-2-acetyl-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridine-5-carbonyl]benzonitrile
4-[rel-(3aR,7aR)-2-acetyl-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridine-5-carbonyl]benzonitrile
Compound characteristics
| Compound ID: | S858-1013 |
| Compound Name: | 4-[rel-(3aR,7aR)-2-acetyl-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridine-5-carbonyl]benzonitrile |
| Molecular Weight: | 327.38 |
| Molecular Formula: | C18 H21 N3 O3 |
| Smiles: | CC(N1C[C@@H]2CCN(C[C@@]2(C1)CO)C(c1ccc(C#N)cc1)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.1481 |
| logD: | 0.1481 |
| logSw: | -1.2531 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 68.341 |
| InChI Key: | LVSKGXJUYSUWOY-FUHWJXTLSA-N |