1-[rel-(3aR,7aR)-5-[(4-methylphenyl)methanesulfonyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one--hydrogen chloride (1/1)
Chemical Structure Depiction of
1-[rel-(3aR,7aR)-5-[(4-methylphenyl)methanesulfonyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one--hydrogen chloride (1/1)
1-[rel-(3aR,7aR)-5-[(4-methylphenyl)methanesulfonyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one--hydrogen chloride (1/1)
Compound characteristics
| Compound ID: | SB23-0549 |
| Compound Name: | 1-[rel-(3aR,7aR)-5-[(4-methylphenyl)methanesulfonyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one--hydrogen chloride (1/1) |
| Molecular Weight: | 453.99 |
| Molecular Formula: | C20 H27 N5 O3 S |
| Salt: | HCl |
| Smiles: | CC(N1C[C@H]2CN(CC[C@]2(C1)c1nc(C)n[nH]1)S(Cc1ccc(C)cc1)(=O)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.1935 |
| logD: | 1.1928 |
| logSw: | -2.255 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.524 |
| InChI Key: | XIAODPQVNKMHTC-AZUAARDMSA-N |