3-amino-1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 763563
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: C1(C(=O)O)(CN(Cc2c(nc3c(c2)cc(cc3)OC)O)CC1)N
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-23-12-2-3-13-10(7-12)6-11(14(20)18-13)8-19-5-4-16(17,9-19)15(21)22/h2-3,6-7H,4-5,8-9,17H2,1H3,(H,18,20)(H,21,22)
• InChIKey: SSKUXISGAJCTRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1232976
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.6633892
• LogD (pH = 7.4): -1.448089
• Log P: -1.4512976
• 摩尔折射率: 83.9204 cm^3
• 极化性: 33.94548 Å^3
• 极化表面积: 108.91 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: 7
• 质子供体: 3
• Log P: 0.79
• LOG S: -4.26
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 4