2-(1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}pyrrolidin-3-yl)benzoic acid

• ChemBase编号: 723942
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: CN(CC(=O)N1CCC(C1)c1ccccc1C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C20H23N3O3/c1-22(12-15-6-9-21-10-7-15)14-19(24)23-11-8-16(13-23)17-4-2-3-5-18(17)20(25)26/h2-7,9-10,16H,8,11-14H2,1H3,(H,25,26)
• InChIKey: IZJJRZGPOUYXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}pyrrolidin-3-yl)benzoic acid
• IUPAC传统名: 2-(1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}pyrrolidin-3-yl)benzoic acid
• 别名: 2-{1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9948819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1638805
• LogD (pH = 7.4): -1.6632221
• Log P: -1.1759559
• 摩尔折射率: 99.5078 cm^3
• 极化性: 38.082634 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 2.02
• LOG S: -2.2
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6