rel-(6R,9S)-2-(2-methylpropyl)-11-[(thiophen-3-yl)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)-2-(2-methylpropyl)-11-[(thiophen-3-yl)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)-2-(2-methylpropyl)-11-[(thiophen-3-yl)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: | SA13-0452 |
| Compound Name: | rel-(6R,9S)-2-(2-methylpropyl)-11-[(thiophen-3-yl)acetyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one |
| Molecular Weight: | 360.48 |
| Molecular Formula: | C18 H24 N4 O2 S |
| Smiles: | CC(C)CN1C(N2C[C@H]3CC[C@@H](CC2=N1)N3C(Cc1ccsc1)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.0182 |
| logD: | 2.0181 |
| logSw: | -2.2902 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 49.54 |
| InChI Key: | XGURDVTWBXTDLZ-UHFFFAOYSA-N |