2-(3-fluoro-4-methoxyphenyl)-2-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}acetic acid

• ChemBase编号: 484563
• 分子式: C16H23FN2O3
• 平均质量: 310.3638232
• 单一同位素质量: 310.16927083
• SMILES: c1(C(C(=O)O)N(CCN2CCCC2)C)cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(N(CCN1CCCC1)C)C(=O)O
• InChI: InChI=1S/C16H23FN2O3/c1-18(9-10-19-7-3-4-8-19)15(16(20)21)12-5-6-14(22-2)13(17)11-12/h5-6,11,15H,3-4,7-10H2,1-2H3,(H,20,21)
• InChIKey: VHCINFVVQPGJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methoxyphenyl)-2-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}acetic acid
• IUPAC传统名: (3-fluoro-4-methoxyphenyl)({methyl[2-(pyrrolidin-1-yl)ethyl]amino})acetic acid
• 别名: (3-fluoro-4-methoxyphenyl)[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2566943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99025255
• LogD (pH = 7.4): -0.7243635
• Log P: -0.72915334
• 摩尔折射率: 82.6703 cm^3
• 极化性: 31.939594 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.79
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7