1-[rel-(3aR,7aR)-2-acetyl-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-ethylbutan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aR)-2-acetyl-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-ethylbutan-1-one
1-[rel-(3aR,7aR)-2-acetyl-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-ethylbutan-1-one
Compound characteristics
| Compound ID: | SB23-0988 |
| Compound Name: | 1-[rel-(3aR,7aR)-2-acetyl-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-ethylbutan-1-one |
| Molecular Weight: | 347.46 |
| Molecular Formula: | C18 H29 N5 O2 |
| Smiles: | CCC(CC)C(N1CC[C@]2(CN(C[C@H]2C1)C(C)=O)c1nc(C)n[nH]1)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.3537 |
| logD: | 1.3533 |
| logSw: | -1.5395 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 67.839 |
| InChI Key: | HMKQAONLNOBSQC-CRAIPNDOSA-N |