1-[rel-(3aR,7aR)-5-[5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aR)-5-[5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
1-[rel-(3aR,7aR)-5-[5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
Compound characteristics
| Compound ID: | S996-0085 |
| Compound Name: | 1-[rel-(3aR,7aR)-5-[5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one |
| Molecular Weight: | 415.49 |
| Molecular Formula: | C21 H29 N5 O4 |
| Smiles: | CCn1c(C)c(c(C)n1)c1cc(C(N2CC[C@@H]3CN(C[C@@]3(C2)CO)C(C)=O)=O)no1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.1703 |
| logD: | 0.1703 |
| logSw: | -0.7395 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 87.098 |
| InChI Key: | AQPRWMCUPDJWIH-IIBYNOLFSA-N |