2-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]acetic acid

• ChemBase编号: 369223
• 分子式: C12H15FN2O3
• 平均质量: 254.2575032
• 单一同位素质量: 254.10667057
• SMILES: c1(C(C(=O)NCC(=O)O)N(C)C)cc(F)ccc1
• Canonical SMILES: OC(=O)CNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C12H15FN2O3/c1-15(2)11(12(18)14-7-10(16)17)8-4-3-5-9(13)6-8/h3-6,11H,7H2,1-2H3,(H,14,18)(H,16,17)
• InChIKey: TXODHJQIYOSLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]acetic acid
• IUPAC传统名: [2-(dimethylamino)-2-(3-fluorophenyl)acetamido]acetic acid
• 别名: N-[(dimethylamino)(3-fluorophenyl)acetyl]glycine

理论计算性质

JChem

• Acid pKa: 3.507362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0223563
• LogD (pH = 7.4): -2.4702823
• Log P: -2.020539
• 摩尔折射率: 63.4505 cm^3
• 极化性: 24.371477 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: 0.99
• LOG S: -1.9
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5