rel-(5aR,8aR)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[(4-methylphenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Chemical Structure Depiction of
rel-(5aR,8aR)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[(4-methylphenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
rel-(5aR,8aR)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[(4-methylphenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Compound characteristics
| Compound ID: | SB66-0345 |
| Compound Name: | rel-(5aR,8aR)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[(4-methylphenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one |
| Molecular Weight: | 397.54 |
| Molecular Formula: | C22 H27 N3 O2 S |
| Smiles: | Cc1ccc(CN2C(CCC[C@@H]3CN(C[C@H]23)C(c2c(C)nc(C)s2)=O)=O)cc1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.0673 |
| logD: | 3.0672 |
| logSw: | -3.0901 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 43.573 |
| InChI Key: | RXHMYVWOSAHGSI-RBUKOAKNSA-N |