1-({4-methyl-1-[rel-(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-4-phenylpyrrolidin-2-one
Chemical Structure Depiction of
1-({4-methyl-1-[rel-(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-4-phenylpyrrolidin-2-one
1-({4-methyl-1-[rel-(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-4-phenylpyrrolidin-2-one
Compound characteristics
| Compound ID: | 8016-8911 |
| Compound Name: | 1-({4-methyl-1-[rel-(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-4-phenylpyrrolidin-2-one |
| Molecular Weight: | 414.48 |
| Molecular Formula: | C20 H22 N4 O4 S |
| Smiles: | CN1C(CN2CC(CC2=O)c2ccccc2)=NN(C1=S)[C@@H]1CC([C@H]2OC[C@@H]1O2)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 0.8797 |
| logD: | 0.8797 |
| logSw: | -1.8896 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 64.665 |
| InChI Key: | CIQDWPCJZMFIIY-DHDLPOCZSA-N |