2-{1-[(3,4-difluorophenyl)carbamoyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 554001
• 分子式: C18H16F2N2O3
• 平均质量: 346.3280464
• 单一同位素质量: 346.11289882
• SMILES: C(=O)(N1CC(c2c(C(=O)O)cccc2)CC1)Nc1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1C(=O)O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H16F2N2O3/c19-15-6-5-12(9-16(15)20)21-18(25)22-8-7-11(10-22)13-3-1-2-4-14(13)17(23)24/h1-6,9,11H,7-8,10H2,(H,21,25)(H,23,24)
• InChIKey: IUVOADUYMRCRLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)carbamoyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)carbamoyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-(1-{[(3,4-difluorophenyl)amino]carbonyl}-3-pyrrolidinyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8783896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5457925
• LogD (pH = 7.4): -0.05229881
• Log P: 3.172324
• 摩尔折射率: 89.1877 cm^3
• 极化性: 32.506634 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.35
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3