rel-(6R,9S)-11-(3,4-dimethoxybenzene-1-sulfonyl)-3-ethyl-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-(3,4-dimethoxybenzene-1-sulfonyl)-3-ethyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine
rel-(6R,9S)-11-(3,4-dimethoxybenzene-1-sulfonyl)-3-ethyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine
Compound characteristics
| Compound ID: | SA12-0136 |
| Compound Name: | rel-(6R,9S)-11-(3,4-dimethoxybenzene-1-sulfonyl)-3-ethyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine |
| Molecular Weight: | 392.48 |
| Molecular Formula: | C18 H24 N4 O4 S |
| Smiles: | CCc1nnc2C[C@@H]3CC[C@H](Cn12)N3S(c1ccc(c(c1)OC)OC)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.6212 |
| logD: | 0.621 |
| logSw: | -2.27 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 73.649 |
| InChI Key: | QRGSSWVIIFVPGK-UHFFFAOYSA-N |