2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}acetic acid

• ChemBase编号: 850388
• 分子式: C20H19FN2O3
• 平均质量: 354.3748632
• 单一同位素质量: 354.1379707
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(c1cc(c(cc1)F)CO)C(=O)O
• Canonical SMILES: OCc1cc(ccc1F)C(N1CCc2c(C1)c1ccccc1[nH]2)C(=O)O
• InChI: InChI=1S/C20H19FN2O3/c21-16-6-5-12(9-13(16)11-24)19(20(25)26)23-8-7-18-15(10-23)14-3-1-2-4-17(14)22-18/h1-6,9,19,22,24H,7-8,10-11H2,(H,25,26)
• InChIKey: IMNWKHUDGYKUDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}acetic acid
• IUPAC传统名: [4-fluoro-3-(hydroxymethyl)phenyl](1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl)acetic acid
• 别名: [4-fluoro-3-(hydroxymethyl)phenyl](1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5062867
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.061926328
• LogD (pH = 7.4): -0.3636244
• Log P: -0.056850716
• 摩尔折射率: 96.4595 cm^3
• 极化性: 37.656723 Å^3
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.29
• LOG S: -5.81
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 4