2-(1-{[3-(carboxymethoxy)phenyl]methyl}pyrrolidin-3-yl)benzoic acid

• ChemBase编号: 359929
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: c1(c(C2CN(Cc3cc(OCC(=O)O)ccc3)CC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)COc1cccc(c1)CN1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C20H21NO5/c22-19(23)13-26-16-5-3-4-14(10-16)11-21-9-8-15(12-21)17-6-1-2-7-18(17)20(24)25/h1-7,10,15H,8-9,11-13H2,(H,22,23)(H,24,25)
• InChIKey: SKSFHBDMARUQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(carboxymethoxy)phenyl]methyl}pyrrolidin-3-yl)benzoic acid
• IUPAC传统名: 2-(1-{[3-(carboxymethoxy)phenyl]methyl}pyrrolidin-3-yl)benzoic acid
• 别名: 2-{1-[3-(carboxymethoxy)benzyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1989465
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6002291
• LogD (pH = 7.4): -3.183264
• Log P: -0.3392714
• 摩尔折射率: 96.5123 cm^3
• 极化性: 37.058754 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.35
• LOG S: -5.87
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 7