rel-(9aR,12aS)-5-[(2,4-dimethoxyphenyl)methyl]-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,12aS)-5-[(2,4-dimethoxyphenyl)methyl]-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
rel-(9aR,12aS)-5-[(2,4-dimethoxyphenyl)methyl]-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | SB82-0980 |
| Compound Name: | rel-(9aR,12aS)-5-[(2,4-dimethoxyphenyl)methyl]-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one |
| Molecular Weight: | 439.57 |
| Molecular Formula: | C21 H33 N3 O5 S |
| Smiles: | COc1ccc(CN2CCCN([C@H]3CCC[C@H]3C(NCC2)=O)S(C)(=O)=O)c(c1)OC |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.2387 |
| logD: | 1.1047 |
| logSw: | -2.4781 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 76.192 |
| InChI Key: | QHVOWJFQRTWGAG-MOPGFXCFSA-N |