1-[rel-(3aR,7aR)-2-(cyclopropanecarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-phenoxyethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aR)-2-(cyclopropanecarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-phenoxyethan-1-one
1-[rel-(3aR,7aR)-2-(cyclopropanecarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-phenoxyethan-1-one
Compound characteristics
| Compound ID: | SB23-0896 |
| Compound Name: | 1-[rel-(3aR,7aR)-2-(cyclopropanecarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-phenoxyethan-1-one |
| Molecular Weight: | 409.49 |
| Molecular Formula: | C22 H27 N5 O3 |
| Smiles: | Cc1nc([C@]23CCN(C[C@@H]3CN(C2)C(C2CC2)=O)C(COc2ccccc2)=O)[nH]n1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.3126 |
| logD: | 1.3121 |
| logSw: | -1.9176 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 74.322 |
| InChI Key: | WHYHHXPCGMENGQ-HTAPYJJXSA-N |