3-({1-[3-(pyridin-3-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 743573
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)CCc2cnccc2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCc1cccnc1
• InChI: InChI=1S/C20H22N2O3/c23-19(7-6-15-4-2-9-21-13-15)22-10-8-17(14-22)11-16-3-1-5-18(12-16)20(24)25/h1-5,9,12-13,17H,6-8,10-11,14H2,(H,24,25)
• InChIKey: RWPSWOJCICLBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(pyridin-3-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[3-(pyridin-3-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-({1-[3-(3-pyridinyl)propanoyl]-3-pyrrolidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9917603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0888851
• LogD (pH = 7.4): -0.54148144
• Log P: 1.5978535
• 摩尔折射率: 95.3901 cm^3
• 极化性: 36.5571 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.6
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6