rel-(6R,9S)-2-benzyl-11-(4-ethylbenzene-1-sulfonyl)-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)-2-benzyl-11-(4-ethylbenzene-1-sulfonyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
rel-(6R,9S)-2-benzyl-11-(4-ethylbenzene-1-sulfonyl)-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: | SA13-0836 |
| Compound Name: | rel-(6R,9S)-2-benzyl-11-(4-ethylbenzene-1-sulfonyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one |
| Molecular Weight: | 438.55 |
| Molecular Formula: | C23 H26 N4 O3 S |
| Smiles: | CCc1ccc(cc1)S(N1[C@H]2CC[C@@H]1CN1C(C2)=NN(Cc2ccccc2)C1=O)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.4699 |
| logD: | 3.4699 |
| logSw: | -3.6635 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 65.394 |
| InChI Key: | GIFGAEUJXUIMFI-UHFFFAOYSA-N |