2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-6-(4-fluorophenyl)pyridine-3-carboxylic acid

• ChemBase编号: 751136
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccc(cc1)F)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)c1nc(ccc1C(=O)O)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H22FN3O3/c1-22(2)11-19(26)9-10-23(12-19)17-15(18(24)25)7-8-16(21-17)13-3-5-14(20)6-4-13/h3-8,26H,9-12H2,1-2H3,(H,24,25)
• InChIKey: ZCAONEDSSMTRKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-6-(4-fluorophenyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-6-(4-fluorophenyl)pyridine-3-carboxylic acid
• 别名: 2-{3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}-6-(4-fluorophenyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.719282
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.71970505
• LogD (pH = 7.4): -0.25384966
• Log P: -0.26611298
• 摩尔折射率: 97.6476 cm^3
• 极化性: 37.813255 Å^3
• 极化表面积: 76.9 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: 0.9
• LOG S: -2.59
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5