rel-(6R,9S)-11-(3,5-difluorobenzene-1-sulfonyl)-3-(pyridin-3-yl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine
Chemical Structure Depiction of
rel-(6R,9S)-11-(3,5-difluorobenzene-1-sulfonyl)-3-(pyridin-3-yl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine
rel-(6R,9S)-11-(3,5-difluorobenzene-1-sulfonyl)-3-(pyridin-3-yl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine
Compound characteristics
| Compound ID: | SA12-1231 |
| Compound Name: | rel-(6R,9S)-11-(3,5-difluorobenzene-1-sulfonyl)-3-(pyridin-3-yl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine |
| Molecular Weight: | 417.44 |
| Molecular Formula: | C19 H17 F2 N5 O2 S |
| Smiles: | C1C[C@@H]2Cn3c(C[C@H]1N2S(c1cc(cc(c1)F)F)(=O)=O)nnc3c1cccnc1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.1915 |
| logD: | 1.105 |
| logSw: | -1.7874 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 66.659 |
| InChI Key: | YYFRUSRADPFMTN-UHFFFAOYSA-N |