1-[rel-(3aR,7aS)-5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aS)-5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
1-[rel-(3aR,7aS)-5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
Compound characteristics
| Compound ID: | S858-1055 |
| Compound Name: | 1-[rel-(3aR,7aS)-5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one |
| Molecular Weight: | 340.82 |
| Molecular Formula: | C17 H22 Cl F N2 O2 |
| Smiles: | CC(N1C[C@@H]2CCN(Cc3c(cccc3[Cl])F)C[C@@]2(C1)CO)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.6767 |
| logD: | 0.7453 |
| logSw: | -2.2327 |
| Hydrogen bond acceptors count: | 4 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 38.369 |
| InChI Key: | DDNHKVPAKAMVFH-CXAGYDPISA-N |