3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 731725
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CC(C(=O)O)(CC1)N
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C16H20N2O3/c1-10-3-4-13-12(7-10)11(2)14(21-13)8-18-6-5-16(17,9-18)15(19)20/h3-4,7H,5-6,8-9,17H2,1-2H3,(H,19,20)
• InChIKey: BKUQDSVQYZHOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.0082228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8273367
• LogD (pH = 7.4): -0.71119535
• Log P: -0.6671792
• 摩尔折射率: 80.0425 cm^3
• 极化性: 32.110386 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -5.37
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3