rel-(3aR,6S,7R,7aS)-2-(butan-2-yl)-N~7~-(3,5-dichlorophenyl)-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-2-(butan-2-yl)-N~7~-(3,5-dichlorophenyl)-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-2-(butan-2-yl)-N~7~-(3,5-dichlorophenyl)-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
Compound ID: | C073-2597 |
Compound Name: | rel-(3aR,6S,7R,7aS)-2-(butan-2-yl)-N~7~-(3,5-dichlorophenyl)-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
Molecular Weight: | 548.51 |
Molecular Formula: | C28 H35 Cl2 N3 O4 |
Smiles: | CCC(C)N1C(C(NC2CCCC(C)C2C)=O)[C@@]23C=C[C@@H]([C@H](C(Nc4cc(cc(c4)[Cl])[Cl])=O)[C@@H]2C1=O)O3 |
Stereo: | MIXTURE OF STEREOISOMERS |
logP: | 5.1646 |
logD: | 3.8201 |
logSw: | -5.5617 |
Hydrogen bond acceptors count: | 7 |
Hydrogen bond donors count: | 2 |
Polar surface area: | 71.764 |
InChI Key: | GFXHTVXCWJSAAI-KZGYJJQTSA-N |