rel-(6R,9S)-11-(4-methoxybenzene-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)-11-(4-methoxybenzene-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)-11-(4-methoxybenzene-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: | SA13-0057 |
| Compound Name: | rel-(6R,9S)-11-(4-methoxybenzene-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: | 350.39 |
| Molecular Formula: | C15 H18 N4 O4 S |
| Smiles: | COc1ccc(cc1)S(N1[C@H]2CC[C@@H]1CN1C(C2)=NNC1=O)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.9204 |
| logD: | 0.9139 |
| logSw: | -2.4842 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 81.539 |
| InChI Key: | BAOIDHUWQVSQFM-UHFFFAOYSA-N |