rel-(6R,9S)-2-(cyclopropylmethyl)-11-(pyrimidine-4-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-(cyclopropylmethyl)-11-(pyrimidine-4-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-(cyclopropylmethyl)-11-(pyrimidine-4-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: | SA13-0699 |
| Compound Name: | rel-(6R,9S)-2-(cyclopropylmethyl)-11-(pyrimidine-4-carbonyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one |
| Molecular Weight: | 340.38 |
| Molecular Formula: | C17 H20 N6 O2 |
| Smiles: | C1CC1CN1C(N2C[C@H]3CC[C@@H](CC2=N1)N3C(c1ccncn1)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.0725 |
| logD: | 0.0714 |
| logSw: | -0.8744 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 69.491 |
| InChI Key: | MFQAVAITAJRLAN-UHFFFAOYSA-N |