3-amino-1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 626583
• 分子式: C13H16F2N2O3
• 平均质量: 286.2745464
• 单一同位素质量: 286.11289882
• SMILES: C1(C(=O)O)(CN(Cc2cc(c(c(c2)F)OC)F)CC1)N
• Canonical SMILES: COc1c(F)cc(cc1F)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C13H16F2N2O3/c1-20-11-9(14)4-8(5-10(11)15)6-17-3-2-13(16,7-17)12(18)19/h4-5H,2-3,6-7,16H2,1H3,(H,18,19)
• InChIKey: TZRPWNIWNRLTNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-(3,5-difluoro-4-methoxybenzyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.89785534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5784628
• LogD (pH = 7.4): -1.3844215
• Log P: -1.3831328
• 摩尔折射率: 68.1375 cm^3
• 极化性: 26.223097 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -4.14
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4