2-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-6-methylquinolin-4-ol

• ChemBase编号: 773761
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: N1(Cc2c(C(C1)O)cccc2)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C20H20N2O2/c1-13-6-7-18-17(8-13)19(23)9-15(21-18)11-22-10-14-4-2-3-5-16(14)20(24)12-22/h2-9,20,24H,10-12H2,1H3,(H,21,23)
• InChIKey: ZOZCXXYLTSIIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-6-methylquinolin-4-ol
• IUPAC传统名: 2-[(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methylquinolin-4-ol
• 别名: 2-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.24319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3046951
• LogD (pH = 7.4): 3.1704345
• Log P: 3.2089906
• 摩尔折射率: 94.1516 cm^3
• 极化性: 37.71646 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.08
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2