2-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 795587
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C21H20N2O2/c1-22-18(15-7-3-2-4-8-15)11-12-19(22)21(25)23-13-16-9-5-6-10-17(16)20(24)14-23/h2-12,20,24H,13-14H2,1H3
• InChIKey: ZYVAVQMEWPCYOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-(1-methyl-5-phenylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.033973
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9073915
• LogD (pH = 7.4): 2.9073913
• Log P: 2.9073915
• 摩尔折射率: 98.6062 cm^3
• 极化性: 38.60131 Å^3
• 极化表面积: 45.47 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: 2
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.33
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2