rel-(9aR,11R,12aS)-1-(3-fluorobenzene-1-sulfonyl)-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-1-(3-fluorobenzene-1-sulfonyl)-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
rel-(9aR,11R,12aS)-1-(3-fluorobenzene-1-sulfonyl)-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | S731-1508 |
| Compound Name: | rel-(9aR,11R,12aS)-1-(3-fluorobenzene-1-sulfonyl)-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one |
| Molecular Weight: | 557.69 |
| Molecular Formula: | C28 H36 F N5 O4 S |
| Smiles: | C1CCCN([C@H]2C[C@@H](C[C@H]2C(NCC1)=O)C(N1CCN(CC1)c1ccccn1)=O)S(c1cccc(c1)F)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.1894 |
| logD: | 3.1806 |
| logSw: | -3.4331 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 86.134 |
| InChI Key: | TVLHTMPDFXBYKC-GPUOULLFSA-N |