rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-(3,5-dichlorophenyl)-1-oxo-2-[(oxolan-2-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-(3,5-dichlorophenyl)-1-oxo-2-[(oxolan-2-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-(3,5-dichlorophenyl)-1-oxo-2-[(oxolan-2-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-3913 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-(3,5-dichlorophenyl)-1-oxo-2-[(oxolan-2-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 548.47 |
| Molecular Formula: | C27 H31 Cl2 N3 O5 |
| Smiles: | C1CCC(CC1)NC(C1[C@@]23C=C[C@@H]([C@H](C(Nc4cc(cc(c4)[Cl])[Cl])=O)[C@@H]2C(N1CC1CCCO1)=O)O3)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.1293 |
| logD: | 2.7849 |
| logSw: | -4.5873 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 80.451 |
| InChI Key: | MXBHUPVIOANJFN-BHPDVTKHSA-N |