1-[rel-(4'aR,8'aS)-2'-(pyridin-3-yl)-4'a,5',6',7',8',8'a-hexahydro-4'H-spiro[cyclohexane-1,9'-[1,2,4]triazolo[5,1-b]quinazolin]-4'-yl]-3-phenylpropan-1-one
Chemical Structure Depiction of
1-[rel-(4'aR,8'aS)-2'-(pyridin-3-yl)-4'a,5',6',7',8',8'a-hexahydro-4'H-spiro[cyclohexane-1,9'-[1,2,4]triazolo[5,1-b]quinazolin]-4'-yl]-3-phenylpropan-1-one
1-[rel-(4'aR,8'aS)-2'-(pyridin-3-yl)-4'a,5',6',7',8',8'a-hexahydro-4'H-spiro[cyclohexane-1,9'-[1,2,4]triazolo[5,1-b]quinazolin]-4'-yl]-3-phenylpropan-1-one
Compound characteristics
| Compound ID: | D322-0656 |
| Compound Name: | 1-[rel-(4'aR,8'aS)-2'-(pyridin-3-yl)-4'a,5',6',7',8',8'a-hexahydro-4'H-spiro[cyclohexane-1,9'-[1,2,4]triazolo[5,1-b]quinazolin]-4'-yl]-3-phenylpropan-1-one |
| Molecular Weight: | 455.6 |
| Molecular Formula: | C28 H33 N5 O |
| Smiles: | C1CCC2(CC1)[C@@H]1CCCC[C@@H]1N(C(CCc1ccccc1)=O)c1nc(c3cccnc3)nn12 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.1454 |
| logD: | 4.2741 |
| logSw: | -5.1562 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 46.606 |
| InChI Key: | JOMWAIRGDHQEMN-ZEQRLZLVSA-N |