rel-(9aR,12aS)-1-(methanesulfonyl)-5-({4-[(propan-2-yl)oxy]phenyl}methyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,12aS)-1-(methanesulfonyl)-5-({4-[(propan-2-yl)oxy]phenyl}methyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
rel-(9aR,12aS)-1-(methanesulfonyl)-5-({4-[(propan-2-yl)oxy]phenyl}methyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | SB82-0920 |
| Compound Name: | rel-(9aR,12aS)-1-(methanesulfonyl)-5-({4-[(propan-2-yl)oxy]phenyl}methyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one |
| Molecular Weight: | 437.6 |
| Molecular Formula: | C22 H35 N3 O4 S |
| Smiles: | CC(C)Oc1ccc(CN2CCCN([C@H]3CCC[C@H]3C(NCC2)=O)S(C)(=O)=O)cc1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.8009 |
| logD: | 1.6732 |
| logSw: | -2.6739 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 67.821 |
| InChI Key: | RBVJSAYBKUCRJC-RTWAWAEBSA-N |