rel-(6R,9S)-2-benzyl-11-(1-methyl-1H-pyrrole-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-benzyl-11-(1-methyl-1H-pyrrole-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-benzyl-11-(1-methyl-1H-pyrrole-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: | SA13-0817 |
| Compound Name: | rel-(6R,9S)-2-benzyl-11-(1-methyl-1H-pyrrole-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: | 377.44 |
| Molecular Formula: | C21 H23 N5 O2 |
| Smiles: | Cn1cccc1C(N1[C@H]2CC[C@@H]1CN1C(C2)=NN(Cc2ccccc2)C1=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.2809 |
| logD: | 2.2809 |
| logSw: | -2.4778 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 51.194 |
| InChI Key: | AUVMHFAQXZRLFB-UHFFFAOYSA-N |