2-[2-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid

• ChemBase编号: 617799
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: N1(C(=O)c2c3c([nH]c(=O)c2)cccc3)C(CC(=O)O)c2c(CC1)cccc2
• Canonical SMILES: OC(=O)CC1c2ccccc2CCN1C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N2O4/c24-19-11-16(15-7-3-4-8-17(15)22-19)21(27)23-10-9-13-5-1-2-6-14(13)18(23)12-20(25)26/h1-8,11,18H,9-10,12H2,(H,22,24)(H,25,26)
• InChIKey: GTRBQKKMDQOPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
• IUPAC传统名: [2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• 别名: {2-[(2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0781736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83316123
• LogD (pH = 7.4): -0.8447763
• Log P: 2.2677639
• 摩尔折射率: 101.2704 cm^3
• 极化性: 37.78508 Å^3
• 极化表面积: 86.71 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: 1.81
• LOG S: -3.39
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3