rel-(9aR,12aS)-1-acetyl-5-(1,5-dimethyl-1H-pyrazole-3-carbonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,12aS)-1-acetyl-5-(1,5-dimethyl-1H-pyrazole-3-carbonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
rel-(9aR,12aS)-1-acetyl-5-(1,5-dimethyl-1H-pyrazole-3-carbonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | SB82-0069 |
| Compound Name: | rel-(9aR,12aS)-1-acetyl-5-(1,5-dimethyl-1H-pyrazole-3-carbonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one |
| Molecular Weight: | 375.47 |
| Molecular Formula: | C19 H29 N5 O3 |
| Smiles: | CC(N1CCCN(CCNC([C@@H]2CCC[C@H]12)=O)C(c1cc(C)n(C)n1)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | -0.7966 |
| logD: | -0.7966 |
| logSw: | -1.7131 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 73.556 |
| InChI Key: | BHABLEAPDRSMDD-WBVHZDCISA-N |