rel-(6R,9S)-2-(cyclopropylmethyl)-11-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-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-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-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-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-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: | SA13-0717 |
| Compound Name: | rel-(6R,9S)-2-(cyclopropylmethyl)-11-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one |
| Molecular Weight: | 384.48 |
| Molecular Formula: | C20 H28 N6 O2 |
| Smiles: | Cc1cc(C)n(CCC(N2[C@H]3CC[C@@H]2CN2C(C3)=NN(CC3CC3)C2=O)=O)n1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.3151 |
| logD: | 0.314 |
| logSw: | -1.0009 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 62.758 |
| InChI Key: | YJGYVEMDGHDYPF-SJORKVTESA-N |