6,8-dimethyl-2-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 745187
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c12c(nc(cc1O)CN[C@@H]1CC[C@H](CC1)O)c(cc(c2)C)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H24N2O2/c1-11-7-12(2)18-16(8-11)17(22)9-14(20-18)10-19-13-3-5-15(21)6-4-13/h7-9,13,15,19,21H,3-6,10H2,1-2H3,(H,20,22)/t13-,15-
• InChIKey: MESMMIQLXZAYSO-CTYIDZIISA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)quinolin-4-ol
• 别名: 2-{[(trans-4-hydroxycyclohexyl)amino]methyl}-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.611855
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.17085616
• LogD (pH = 7.4): 1.86449
• Log P: 2.9065506
• 摩尔折射率: 87.4521 cm^3
• 极化性: 35.401894 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.02
• LOG S: -2.96
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3