rel-(5aR,8aR)-7-(2,5-dimethoxybenzene-1-sulfonyl)octahydropyrrolo[3,4-b]azepin-2(1H)-one
Chemical Structure Depiction of
rel-(5aR,8aR)-7-(2,5-dimethoxybenzene-1-sulfonyl)octahydropyrrolo[3,4-b]azepin-2(1H)-one
rel-(5aR,8aR)-7-(2,5-dimethoxybenzene-1-sulfonyl)octahydropyrrolo[3,4-b]azepin-2(1H)-one
Compound characteristics
| Compound ID: | SB66-0100 |
| Compound Name: | rel-(5aR,8aR)-7-(2,5-dimethoxybenzene-1-sulfonyl)octahydropyrrolo[3,4-b]azepin-2(1H)-one |
| Molecular Weight: | 354.42 |
| Molecular Formula: | C16 H22 N2 O5 S |
| Smiles: | COc1ccc(c(c1)S(N1C[C@H]2CCCC(N[C@H]2C1)=O)(=O)=O)OC |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.8299 |
| logD: | 0.8299 |
| logSw: | -2.4136 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 73.118 |
| InChI Key: | RXXORYREUSECDR-WCQYABFASA-N |