rel-(6R,9S)-11-(2-ethylbenzene-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-(2-ethylbenzene-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-(2-ethylbenzene-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: | SA12-1019 |
| Compound Name: | rel-(6R,9S)-11-(2-ethylbenzene-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: | 409.51 |
| Molecular Formula: | C21 H23 N5 O2 S |
| Smiles: | CCc1ccccc1S(N1[C@H]2CC[C@@H]1Cn1c(C2)nnc1c1cccnc1)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.6181 |
| logD: | 1.5316 |
| logSw: | -1.6145 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 66.659 |
| InChI Key: | KKZHMQBNHDILEK-UHFFFAOYSA-N |