rel-(6R,9S)-3-ethyl-11-(2-ethylbenzene-1-sulfonyl)-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)-3-ethyl-11-(2-ethylbenzene-1-sulfonyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine
rel-(6R,9S)-3-ethyl-11-(2-ethylbenzene-1-sulfonyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine
Compound characteristics
| Compound ID: | SA12-0185 |
| Compound Name: | rel-(6R,9S)-3-ethyl-11-(2-ethylbenzene-1-sulfonyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine |
| Molecular Weight: | 360.48 |
| Molecular Formula: | C18 H24 N4 O2 S |
| Smiles: | CCc1ccccc1S(N1[C@H]2CC[C@@H]1Cn1c(CC)nnc1C2)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.6924 |
| logD: | 1.6923 |
| logSw: | -2.2289 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 58.388 |
| InChI Key: | JVLVIZTYZRFPLQ-UHFFFAOYSA-N |