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

• ChemBase编号: 314757
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c1-23(14-19-7-2-3-9-22-19)15-20(25)24-10-8-17(13-24)11-16-5-4-6-18(12-16)21(26)27/h2-7,9,12,17H,8,10-11,13-15H2,1H3,(H,26,27)
• InChIKey: XIDVHDNDTZKFIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0416265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.048085395
• LogD (pH = 7.4): -1.2034794
• Log P: 0.013877894
• 摩尔折射率: 103.5866 cm^3
• 极化性: 39.924046 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.67
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7