2-[6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-3-yl]acetic acid

• ChemBase编号: 416667
• 分子式: C16H16N2O2
• 平均质量: 268.31044
• 单一同位素质量: 268.12117776
• SMILES: c12c(c3ncc(CC(=O)O)cc3)cccc1CNCC2
• Canonical SMILES: OC(=O)Cc1ccc(nc1)c1cccc2c1CCNC2
• InChI: InChI=1S/C16H16N2O2/c19-16(20)8-11-4-5-15(18-9-11)14-3-1-2-12-10-17-7-6-13(12)14/h1-5,9,17H,6-8,10H2,(H,19,20)
• InChIKey: QFNQUJJVPHGRPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-3-yl]acetic acid
• IUPAC传统名: [6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-3-yl]acetic acid
• 别名: [6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4410558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46374366
• LogD (pH = 7.4): -0.45084164
• Log P: -0.44871622
• 摩尔折射率: 76.5305 cm^3
• 极化性: 30.821695 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 1.1
• LOG S: -4.17
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3