2-[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]-2-methylpropanoic acid

• ChemBase编号: 700525
• 分子式: C14H19FN2O3
• 平均质量: 282.3106632
• 单一同位素质量: 282.1379707
• SMILES: C(=O)(NC(C(=O)O)(C)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NC(C(=O)O)(C)C)C
• InChI: InChI=1S/C14H19FN2O3/c1-14(2,13(19)20)16-12(18)11(17(3)4)9-5-7-10(15)8-6-9/h5-8,11H,1-4H3,(H,16,18)(H,19,20)
• InChIKey: ZDDYKAYGEVOQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]-2-methylpropanoic acid
• IUPAC传统名: 2-[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]-2-methylpropanoic acid
• 别名: N-[(dimethylamino)(4-fluorophenyl)acetyl]-2-methylalanine

理论计算性质

JChem

• Acid pKa: 3.5880377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0232408
• LogD (pH = 7.4): -1.4216256
• Log P: -1.0251385
• 摩尔折射率: 72.6577 cm^3
• 极化性: 28.023853 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.7
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5