2-[methyl(pyridin-3-ylmethyl)amino]-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid

• ChemBase编号: 417554
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CCCC1)Nc1ccc(C(N(Cc2cnccc2)C)C(=O)O)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)NC(=O)N1CCCC1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O3/c1-23(14-15-5-4-10-21-13-15)18(19(25)26)16-6-8-17(9-7-16)22-20(27)24-11-2-3-12-24/h4-10,13,18H,2-3,11-12,14H2,1H3,(H,22,27)(H,25,26)
• InChIKey: ISRZKCMKKCHUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid
• IUPAC传统名: [methyl(pyridin-3-ylmethyl)amino][4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
• 别名: [methyl(pyridin-3-ylmethyl)amino]{4-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 0.8935441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8632718
• LogD (pH = 7.4): -0.88531244
• Log P: -0.86157125
• 摩尔折射率: 103.7604 cm^3
• 极化性: 39.237392 Å^3
• 极化表面积: 85.77 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: 1.59
• LOG S: -4.01
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6