rel-(6R,9S)-3-ethyl-11-(4-fluorobenzene-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-(4-fluorobenzene-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-(4-fluorobenzene-1-sulfonyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine
Compound characteristics
| Compound ID: | SA12-0116 |
| Compound Name: | rel-(6R,9S)-3-ethyl-11-(4-fluorobenzene-1-sulfonyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine |
| Molecular Weight: | 350.41 |
| Molecular Formula: | C16 H19 F N4 O2 S |
| Smiles: | CCc1nnc2C[C@@H]3CC[C@H](Cn12)N3S(c1ccc(cc1)F)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.044 |
| logD: | 1.0438 |
| logSw: | -2.3924 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 58.388 |
| InChI Key: | NOGRDPBMVRQVAG-UHFFFAOYSA-N |