rel-(6R,9S)-2-(2-methylpropyl)-11-(thiophene-2-carbonyl)-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-(thiophene-2-carbonyl)-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-(thiophene-2-carbonyl)-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: | SA13-0437 |
| Compound Name: | rel-(6R,9S)-2-(2-methylpropyl)-11-(thiophene-2-carbonyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one |
| Molecular Weight: | 346.45 |
| Molecular Formula: | C17 H22 N4 O2 S |
| Smiles: | CC(C)CN1C(N2C[C@H]3CC[C@@H](CC2=N1)N3C(c1cccs1)=O)=O |
| Stereo: | RELATIVE |
| logP: | 2.1008 |
| logD: | 2.1007 |
| logSw: | -2.5107 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 50.067 |
| InChI Key: | CFGHDEREESCWHN-UHFFFAOYSA-N |