rel-(9aR,11R,12aS)-11-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-11-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
rel-(9aR,11R,12aS)-11-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | S763-1615 |
| Compound Name: | rel-(9aR,11R,12aS)-11-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one |
| Molecular Weight: | 490.61 |
| Molecular Formula: | C27 H34 N6 O3 |
| Smiles: | Cc1cc(C(N2CCCCCCNC([C@@H]3C[C@H](C[C@H]23)c2nc(Cc3ccccc3)no2)=O)=O)nn1C |
| Stereo: | RELATIVE |
| logP: | 2.9728 |
| logD: | 2.9728 |
| logSw: | -3.1874 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 88.757 |
| InChI Key: | NDHNWFXECSTMPB-XJUOHMSHSA-N |