2-[2-(8-fluoroquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid

• ChemBase编号: 778045
• 分子式: C21H17FN2O3
• 平均质量: 364.3696832
• 单一同位素质量: 364.12232063
• SMILES: N1(C(CC(=O)O)c2c(CC1)cccc2)C(=O)c1nc2c(F)cccc2cc1
• Canonical SMILES: OC(=O)CC1N(CCc2c1cccc2)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H17FN2O3/c22-16-7-3-5-14-8-9-17(23-20(14)16)21(27)24-11-10-13-4-1-2-6-15(13)18(24)12-19(25)26/h1-9,18H,10-12H2,(H,25,26)
• InChIKey: QCOSOLQOHHLIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(8-fluoroquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
• IUPAC传统名: [2-(8-fluoroquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• 别名: {2-[(8-fluoro-2-quinolinyl)carbonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.1347475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.115945
• LogD (pH = 7.4): 0.4197941
• Log P: 3.4965699
• 摩尔折射率: 97.0719 cm^3
• 极化性: 38.022266 Å^3
• 极化表面积: 70.5 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: 1
• Log P: 2.25
• LOG S: -3.78
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3