rel-(6R,9S)-11-(5-fluoro-2-methoxybenzene-1-sulfonyl)-3-(2-methoxyethyl)-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-(5-fluoro-2-methoxybenzene-1-sulfonyl)-3-(2-methoxyethyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine
rel-(6R,9S)-11-(5-fluoro-2-methoxybenzene-1-sulfonyl)-3-(2-methoxyethyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine
Compound characteristics
| Compound ID: | SA12-0652 |
| Compound Name: | rel-(6R,9S)-11-(5-fluoro-2-methoxybenzene-1-sulfonyl)-3-(2-methoxyethyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine |
| Molecular Weight: | 410.47 |
| Molecular Formula: | C18 H23 F N4 O4 S |
| Smiles: | COCCc1nnc2C[C@@H]3CC[C@H](Cn12)N3S(c1cc(ccc1OC)F)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.3225 |
| logD: | 0.3224 |
| logSw: | -2.154 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 74.361 |
| InChI Key: | XKHJDYMRFKUNRR-UHFFFAOYSA-N |