1-[rel-(3aR,7aS)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylpropan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aS)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylpropan-1-one
1-[rel-(3aR,7aS)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylpropan-1-one
Compound characteristics
| Compound ID: | SB23-0614 |
| Compound Name: | 1-[rel-(3aR,7aS)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylpropan-1-one |
| Molecular Weight: | 414.51 |
| Molecular Formula: | C21 H30 N6 O3 |
| Smiles: | CC(C)C(N1C[C@H]2CN(CC[C@]2(C1)c1nc(C)n[nH]1)C(Cc1c(C)noc1C)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.159 |
| logD: | 1.1586 |
| logSw: | -1.6185 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 88.61 |
| InChI Key: | YOHHWMDELQUQAC-HRAATJIYSA-N |