1-[rel-(3aR,7aR)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(4-propoxybenzene-1-sulfonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aR)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(4-propoxybenzene-1-sulfonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
1-[rel-(3aR,7aR)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(4-propoxybenzene-1-sulfonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
Compound characteristics
| Compound ID: | SB23-1089 |
| Compound Name: | 1-[rel-(3aR,7aR)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(4-propoxybenzene-1-sulfonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one |
| Molecular Weight: | 447.56 |
| Molecular Formula: | C21 H29 N5 O4 S |
| Smiles: | CCCOc1ccc(cc1)S(N1CC[C@]2(CN(C[C@H]2C1)C(C)=O)c1nc(C)n[nH]1)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.1111 |
| logD: | 2.1105 |
| logSw: | -2.7779 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 90.047 |
| InChI Key: | GGAMQDFEIFAXEF-LAUBAEHRSA-N |