rel-(6R,9S)-2-(cyclopropylmethyl)-11-[(3-methylphenoxy)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-(cyclopropylmethyl)-11-[(3-methylphenoxy)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-(cyclopropylmethyl)-11-[(3-methylphenoxy)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: | SA13-0710 |
| Compound Name: | rel-(6R,9S)-2-(cyclopropylmethyl)-11-[(3-methylphenoxy)acetyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one |
| Molecular Weight: | 382.46 |
| Molecular Formula: | C21 H26 N4 O3 |
| Smiles: | Cc1cccc(c1)OCC(N1[C@H]2CC[C@@H]1CN1C(C2)=NN(CC2CC2)C1=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.0525 |
| logD: | 2.0514 |
| logSw: | -2.4231 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 56.272 |
| InChI Key: | CGVBYFBYQFHGAN-UHFFFAOYSA-N |