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

• ChemBase编号: 414834
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N1CCCC1)Nc1ccc(C(N(CC(C)C)C)C(=O)O)cc1
• Canonical SMILES: CC(CN(C(c1ccc(cc1)NC(=O)N1CCCC1)C(=O)O)C)C
• InChI: InChI=1S/C18H27N3O3/c1-13(2)12-20(3)16(17(22)23)14-6-8-15(9-7-14)19-18(24)21-10-4-5-11-21/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,19,24)(H,22,23)
• InChIKey: PCRCDDOOXIAVTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2447194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12453393
• LogD (pH = 7.4): -0.1252111
• Log P: -0.124539465
• 摩尔折射率: 95.0489 cm^3
• 极化性: 36.06795 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 2.37
• LOG S: -5.72
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6