1-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(methanesulfonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-methoxyphenyl)ethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(methanesulfonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-methoxyphenyl)ethan-1-one
1-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(methanesulfonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-methoxyphenyl)ethan-1-one
Compound characteristics
| Compound ID: | S858-2023 |
| Compound Name: | 1-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(methanesulfonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-methoxyphenyl)ethan-1-one |
| Molecular Weight: | 382.48 |
| Molecular Formula: | C18 H26 N2 O5 S |
| Smiles: | COc1cccc(CC(N2CC[C@H]3CN(C[C@]3(C2)CO)S(C)(=O)=O)=O)c1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.8238 |
| logD: | 0.8238 |
| logSw: | -2.0578 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 72.388 |
| InChI Key: | TXGCYKKJFSQLBT-CRAIPNDOSA-N |