2-(4-amino-3-fluorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid

• ChemBase编号: 627050
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: N1(C(c2cc(c(cc2)N)F)C(=O)O)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(c1ccc(c(c1)F)N)C(=O)O
• InChI: InChI=1S/C19H21FN2O4/c1-25-16-8-11-5-6-22(10-13(11)9-17(16)26-2)18(19(23)24)12-3-4-15(21)14(20)7-12/h3-4,7-9,18H,5-6,10,21H2,1-2H3,(H,23,24)
• InChIKey: RPNCUPOKZZPGAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-amino-3-fluorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid
• IUPAC传统名: (4-amino-3-fluorophenyl)(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
• 别名: (4-amino-3-fluorophenyl)(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.6608618
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.34153533
• LogD (pH = 7.4): -0.47580335
• Log P: -0.34041482
• 摩尔折射率: 96.196 cm^3
• 极化性: 36.238186 Å^3
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -5.85
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 5