2-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-2-methylpropanoic acid

• ChemBase编号: 824396
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C(=O)(NC(C(=O)O)(C)C)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NC(C(=O)O)(C)C)C
• InChI: InChI=1S/C15H22N2O3/c1-10-7-6-8-11(9-10)12(17(4)5)13(18)16-15(2,3)14(19)20/h6-9,12H,1-5H3,(H,16,18)(H,19,20)
• InChIKey: ZSQQHRJXKYDHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-2-methylpropanoic acid
• IUPAC传统名: 2-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-2-methylpropanoic acid
• 别名: N-[(dimethylamino)(3-methylphenyl)acetyl]-2-methylalanine

理论计算性质

JChem

• Acid pKa: 3.8993843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6566149
• LogD (pH = 7.4): -0.90420586
• Log P: -0.6612103
• 摩尔折射率: 77.4825 cm^3
• 极化性: 30.071138 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: 2.1
• LOG S: -3.02
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5