3-[(2RS)-1-(4a-hydroxyoctahydroisoquinolin-2(1H)-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]quinazoline-2,4(1H,3H)-dione
Chemical Structure Depiction of
3-[(2RS)-1-(4a-hydroxyoctahydroisoquinolin-2(1H)-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]quinazoline-2,4(1H,3H)-dione
3-[(2RS)-1-(4a-hydroxyoctahydroisoquinolin-2(1H)-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]quinazoline-2,4(1H,3H)-dione
Compound characteristics
| Compound ID: | Y043-6139 |
| Compound Name: | 3-[(2RS)-1-(4a-hydroxyoctahydroisoquinolin-2(1H)-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]quinazoline-2,4(1H,3H)-dione |
| Molecular Weight: | 431.55 |
| Molecular Formula: | C22 H29 N3 O4 S |
| Smiles: | CSCC[C@@H](C(N1CCC2(CCCCC2C1)O)=O)N1C(c2ccccc2NC1=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.6751 |
| logD: | 2.675 |
| logSw: | -3.3154 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 71.198 |
| InChI Key: | XWKIEHVJDKOHKX-TUAABQIMSA-N |