4-[rel-(9aR,11R,12aS)-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-sulfonyl]benzonitrile
Chemical Structure Depiction of
4-[rel-(9aR,11R,12aS)-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-sulfonyl]benzonitrile
4-[rel-(9aR,11R,12aS)-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-sulfonyl]benzonitrile
Compound characteristics
| Compound ID: | S763-0561 |
| Compound Name: | 4-[rel-(9aR,11R,12aS)-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-sulfonyl]benzonitrile |
| Molecular Weight: | 520.61 |
| Molecular Formula: | C26 H28 N6 O4 S |
| Smiles: | C1CCCN([C@H]2C[C@@H](C[C@H]2C(NCC1)=O)c1nc(c2cccnc2)no1)S(c1ccc(C#N)cc1)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.0742 |
| logD: | 2.4355 |
| logSw: | -3.2645 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 115.693 |
| InChI Key: | RBWNGHJDTTXMMB-WWNPGLIZSA-N |