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-(thiophen-2-yl)ethan-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-(thiophen-2-yl)ethan-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-(thiophen-2-yl)ethan-1-one
Compound characteristics
| Compound ID: | SB23-0514 |
| 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-(thiophen-2-yl)ethan-1-one |
| Molecular Weight: | 373.48 |
| Molecular Formula: | C18 H23 N5 O2 S |
| Smiles: | CC(N1C[C@H]2CN(CC[C@]2(C1)c1nc(C)n[nH]1)C(Cc1cccs1)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.6826 |
| logD: | 0.6821 |
| logSw: | -2.0812 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 68.058 |
| InChI Key: | RBPCALCYVVAQGY-RDTXWAMCSA-N |