[1-(3-methoxypropyl)-2,5-dimethyl-1H-pyrrol-3-yl][rel-(6R,9S)-3-phenyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]methanone
Chemical Structure Depiction of
[1-(3-methoxypropyl)-2,5-dimethyl-1H-pyrrol-3-yl][rel-(6R,9S)-3-phenyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]methanone
[1-(3-methoxypropyl)-2,5-dimethyl-1H-pyrrol-3-yl][rel-(6R,9S)-3-phenyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]methanone
Compound characteristics
| Compound ID: | SA12-0896 |
| Compound Name: | [1-(3-methoxypropyl)-2,5-dimethyl-1H-pyrrol-3-yl][rel-(6R,9S)-3-phenyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]methanone |
| Molecular Weight: | 433.55 |
| Molecular Formula: | C25 H31 N5 O2 |
| Smiles: | Cc1cc(C(N2[C@H]3CC[C@@H]2Cn2c(C3)nnc2c2ccccc2)=O)c(C)n1CCCOC |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.9522 |
| logD: | 1.9522 |
| logSw: | -2.7251 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 51.038 |
| InChI Key: | DOVGYAIXZJGPGX-UHFFFAOYSA-N |