3-({1-[(4-carboxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 609049
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: N1(CC(Cc2cc(C(=O)O)ccc2)CC1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H21NO4/c22-19(23)17-6-4-14(5-7-17)12-21-9-8-16(13-21)10-15-2-1-3-18(11-15)20(24)25/h1-7,11,16H,8-10,12-13H2,(H,22,23)(H,24,25)
• InChIKey: NQAMYBPANUDSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(4-carboxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[(4-carboxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-{[1-(4-carboxybenzyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.4544187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5857161
• LogD (pH = 7.4): -2.2656927
• Log P: 0.54271257
• 摩尔折射率: 95.8217 cm^3
• 极化性: 36.33782 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.72
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6