1-[rel-(3aR,7aR)-5-(3-fluorobenzene-1-sulfonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aR)-5-(3-fluorobenzene-1-sulfonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
1-[rel-(3aR,7aR)-5-(3-fluorobenzene-1-sulfonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
Compound characteristics
| Compound ID: | SB23-1015 |
| Compound Name: | 1-[rel-(3aR,7aR)-5-(3-fluorobenzene-1-sulfonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one |
| Molecular Weight: | 407.47 |
| Molecular Formula: | C18 H22 F N5 O3 S |
| Smiles: | CC(N1C[C@H]2CN(CC[C@]2(C1)c1nc(C)n[nH]1)S(c1cccc(c1)F)(=O)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.2411 |
| logD: | 1.2405 |
| logSw: | -2.5264 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.63 |
| InChI Key: | QHQOEBHSRPTWAH-KBXCAEBGSA-N |