rel-(9aR,12aS)-1-benzoyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,12aS)-1-benzoyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
rel-(9aR,12aS)-1-benzoyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | SB82-0785 |
| Compound Name: | rel-(9aR,12aS)-1-benzoyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one |
| Molecular Weight: | 408.54 |
| Molecular Formula: | C24 H32 N4 O2 |
| Smiles: | Cn1cccc1CN1CCCN(C(c2ccccc2)=O)[C@H]2CCC[C@H]2C(NCC1)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.0076 |
| logD: | 1.8134 |
| logSw: | -2.5824 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 48.312 |
| InChI Key: | CGOBHKAQVUWDAJ-YADHBBJMSA-N |