2-[4-fluoro-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]acetic acid

• ChemBase编号: 618165
• 分子式: C17H16FNO2
• 平均质量: 285.3128432
• 单一同位素质量: 285.11650698
• SMILES: c1(c2c3c(CNCC3)ccc2)c(ccc(c1)CC(=O)O)F
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)c1cccc2c1CCNC2)F
• InChI: InChI=1S/C17H16FNO2/c18-16-5-4-11(9-17(20)21)8-15(16)14-3-1-2-12-10-19-7-6-13(12)14/h1-5,8,19H,6-7,9-10H2,(H,20,21)
• InChIKey: NRHAJFGMJOKBSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1929317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5111075
• LogD (pH = 7.4): 0.5243732
• Log P: 0.52634877
• 摩尔折射率: 79.2758 cm^3
• 极化性: 31.352795 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -5.87
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3