1-[rel-(4'aR,8'aS)-2'-(4-methoxyphenyl)-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'-(4-methoxyphenyl)-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'-(4-methoxyphenyl)-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: | D322-0196 |
| Compound Name: | 1-[rel-(4'aR,8'aS)-2'-(4-methoxyphenyl)-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: | 484.64 |
| Molecular Formula: | C30 H36 N4 O2 |
| Smiles: | COc1ccc(cc1)c1nc2N(C(CCc3ccccc3)=O)[C@H]3CCCC[C@H]3C3(CCCCC3)n2n1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 6.6083 |
| logD: | 6.6083 |
| logSw: | -5.4739 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 44.632 |
| InChI Key: | IKMDCANUMACAEQ-UIOOFZCWSA-N |