1-[rel-(6R,9S)-3-ethyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]-2-(4-fluorophenoxy)ethan-1-one
Chemical Structure Depiction of
1-[rel-(6R,9S)-3-ethyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]-2-(4-fluorophenoxy)ethan-1-one
1-[rel-(6R,9S)-3-ethyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]-2-(4-fluorophenoxy)ethan-1-one
Compound characteristics
| Compound ID: | SA12-0131 |
| Compound Name: | 1-[rel-(6R,9S)-3-ethyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]-2-(4-fluorophenoxy)ethan-1-one |
| Molecular Weight: | 344.39 |
| Molecular Formula: | C18 H21 F N4 O2 |
| Smiles: | CCc1nnc2C[C@@H]3CC[C@H](Cn12)N3C(COc1ccc(cc1)F)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.7025 |
| logD: | 0.7016 |
| logSw: | -1.6724 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 48.744 |
| InChI Key: | PFDFURKLOBIXTC-UHFFFAOYSA-N |