rel-(6R,9S)-11-(benzenesulfonyl)-2-benzyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
Chemical Structure Depiction of
rel-(6R,9S)-11-(benzenesulfonyl)-2-benzyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
rel-(6R,9S)-11-(benzenesulfonyl)-2-benzyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
Compound characteristics
| Compound ID: | SA13-0756 |
| Compound Name: | rel-(6R,9S)-11-(benzenesulfonyl)-2-benzyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one |
| Molecular Weight: | 410.49 |
| Molecular Formula: | C21 H22 N4 O3 S |
| Smiles: | C1C[C@@H]2CN3C(C[C@H]1N2S(c1ccccc1)(=O)=O)=NN(Cc1ccccc1)C3=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.3542 |
| logD: | 2.3542 |
| logSw: | -2.6378 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 65.394 |
| InChI Key: | ILUHTERBRUPCOL-UHFFFAOYSA-N |