rel-(6R,9S)-11-[(4-chlorophenyl)acetyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
Chemical Structure Depiction of
rel-(6R,9S)-11-[(4-chlorophenyl)acetyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
rel-(6R,9S)-11-[(4-chlorophenyl)acetyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
Compound characteristics
| Compound ID: | SA13-0012 |
| Compound Name: | rel-(6R,9S)-11-[(4-chlorophenyl)acetyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one |
| Molecular Weight: | 332.79 |
| Molecular Formula: | C16 H17 Cl N4 O2 |
| Smiles: | C(C(N1[C@H]2CC[C@@H]1CN1C(C2)=NNC1=O)=O)c1ccc(cc1)[Cl] |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.5187 |
| logD: | 1.5123 |
| logSw: | -2.57 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 56.851 |
| InChI Key: | OXXAWYASSHBONZ-OLZOCXBDSA-N |