1-[rel-(3aR,7aR)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aR)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one
1-[rel-(3aR,7aR)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one
Compound characteristics
| Compound ID: | SB23-1189 |
| Compound Name: | 1-[rel-(3aR,7aR)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one |
| Molecular Weight: | 415.54 |
| Molecular Formula: | C21 H33 N7 O2 |
| Smiles: | CCn1c(C)c(CN2C[C@H]3CN(CC[C@]3(C2)c2nc(C)n[nH]2)C(COC)=O)c(C)n1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | -0.0781 |
| logD: | -7.8277 |
| logSw: | -0.8286 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 76.358 |
| InChI Key: | JOAQOEVWUQBAEM-LAUBAEHRSA-N |