rel-(5aR,8aR)-1-benzyl-7-[1-(difluoromethyl)-5-methyl-1H-pyrazole-4-sulfonyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Chemical Structure Depiction of
rel-(5aR,8aR)-1-benzyl-7-[1-(difluoromethyl)-5-methyl-1H-pyrazole-4-sulfonyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
rel-(5aR,8aR)-1-benzyl-7-[1-(difluoromethyl)-5-methyl-1H-pyrazole-4-sulfonyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Compound characteristics
| Compound ID: | SB66-1140 |
| Compound Name: | rel-(5aR,8aR)-1-benzyl-7-[1-(difluoromethyl)-5-methyl-1H-pyrazole-4-sulfonyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one |
| Molecular Weight: | 438.5 |
| Molecular Formula: | C20 H24 F2 N4 O3 S |
| Smiles: | Cc1c(cnn1C(F)F)S(N1C[C@H]2CCCC(N(Cc3ccccc3)[C@H]2C1)=O)(=O)=O |
| Stereo: | RELATIVE |
| logP: | 1.3856 |
| logD: | 1.3856 |
| logSw: | -2.1486 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 61.833 |
| InChI Key: | JNEGMDKGHDKBFQ-DLBZAZTESA-N |