rel-(9aR,12aS)-5-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,12aS)-5-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
rel-(9aR,12aS)-5-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | SB82-0954 |
| Compound Name: | rel-(9aR,12aS)-5-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one |
| Molecular Weight: | 437.56 |
| Molecular Formula: | C21 H31 N3 O5 S |
| Smiles: | CS(N1CCCN(CCNC([C@@H]2CCC[C@H]12)=O)Cc1ccc2c(c1)OCCO2)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.145 |
| logD: | -0.8787 |
| logSw: | -2.4736 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 76.841 |
| InChI Key: | ZCOHQBRJBWUITG-MSOLQXFVSA-N |