1-[rel-(3aR,7aS)-2-(2-ethylbenzene-1-sulfonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aS)-2-(2-ethylbenzene-1-sulfonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one
1-[rel-(3aR,7aS)-2-(2-ethylbenzene-1-sulfonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one
Compound characteristics
| Compound ID: | SB23-0712 |
| Compound Name: | 1-[rel-(3aR,7aS)-2-(2-ethylbenzene-1-sulfonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one |
| Molecular Weight: | 447.56 |
| Molecular Formula: | C21 H29 N5 O4 S |
| Smiles: | CCc1ccccc1S(N1C[C@H]2CN(CC[C@]2(C1)c1nc(C)n[nH]1)C(COC)=O)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.1918 |
| logD: | 1.1915 |
| logSw: | -2.2662 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 90.058 |
| InChI Key: | JKMOOAWBMYXZIU-LAUBAEHRSA-N |