rel-(9aR,11R,12aS)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
rel-(9aR,11R,12aS)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
Compound characteristics
| Compound ID: | S763-0518 |
| Compound Name: | rel-(9aR,11R,12aS)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide |
| Molecular Weight: | 532.6 |
| Molecular Formula: | C28 H32 N6 O5 |
| Smiles: | C1CCCN(C(Nc2ccc3c(c2)OCCO3)=O)[C@H]2C[C@@H](C[C@H]2C(NCC1)=O)c1nc(c2cccnc2)no1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.5016 |
| logD: | 1.8629 |
| logSw: | -2.6841 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 107.442 |
| InChI Key: | KRVMCRKZURPRDM-NNWRFLSQSA-N |