1-[rel-(3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one
1-[rel-(3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one
Compound characteristics
Compound ID: | S996-0931 |
Compound Name: | 1-[rel-(3aR,7aR)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one |
Molecular Weight: | 362.47 |
Molecular Formula: | C20 H30 N2 O4 |
Smiles: | CCOc1ccc(CN2C[C@H]3CCN(C[C@]3(C2)CO)C(C)=O)cc1OC |
Stereo: | RACEMIC MIXTURE (RELATIVE) |
logP: | 0.997 |
logD: | -3.8593 |
logSw: | -1.9814 |
Hydrogen bond acceptors count: | 6 |
Hydrogen bond donors count: | 1 |
Polar surface area: | 53.209 |
InChI Key: | NVUJJAXMQAILKT-XLIONFOSSA-N |