3-amino-1-{[4-(2-methylphenyl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 457575
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C1(C(=O)O)(CN(CC1)Cc1ccc(c2c(C)cccc2)cc1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C19H22N2O2/c1-14-4-2-3-5-17(14)16-8-6-15(7-9-16)12-21-11-10-19(20,13-21)18(22)23/h2-9H,10-13,20H2,1H3,(H,22,23)
• InChIKey: RCXVOAKMKIEBJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[4-(2-methylphenyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[4-(2-methylphenyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[(2'-methylbiphenyl-4-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.8103399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1848036
• LogD (pH = 7.4): 0.38789102
• Log P: 0.38460663
• 摩尔折射率: 91.4189 cm^3
• 极化性: 36.961193 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -5.79
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4