2-methyl-2-({2-methyl-3-[(pyridin-3-ylmethyl)amino]phenyl}formamido)propanoic acid

• ChemBase编号: 346564
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(NC(C(=O)O)(C)C)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: OC(=O)C(NC(=O)c1cccc(c1C)NCc1cccnc1)(C)C
• InChI: InChI=1S/C18H21N3O3/c1-12-14(16(22)21-18(2,3)17(23)24)7-4-8-15(12)20-11-13-6-5-9-19-10-13/h4-10,20H,11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: IZZWNGCHQUNNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-({2-methyl-3-[(pyridin-3-ylmethyl)amino]phenyl}formamido)propanoic acid
• IUPAC传统名: 2-methyl-2-({2-methyl-3-[(pyridin-3-ylmethyl)amino]phenyl}formamido)propanoic acid
• 别名: 2-methyl-2-({2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}amino)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8891597
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.45851812
• LogD (pH = 7.4): -1.1246223
• Log P: 1.0210131
• 摩尔折射率: 93.0156 cm^3
• 极化性: 34.488903 Å^3
• 极化表面积: 91.32 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: 3
• Log P: 1.67
• LOG S: -1.71
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 6