2-[2-(2,3-dimethylquinoxaline-6-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid

• ChemBase编号: 758708
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(CC(=O)O)c2c(CC1)cccc2)C(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: OC(=O)CC1N(CCc2c1cccc2)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C22H21N3O3/c1-13-14(2)24-19-11-16(7-8-18(19)23-13)22(28)25-10-9-15-5-3-4-6-17(15)20(25)12-21(26)27/h3-8,11,20H,9-10,12H2,1-2H3,(H,26,27)
• InChIKey: SQVVOOWXRSEITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,3-dimethylquinoxaline-6-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
• IUPAC传统名: [2-(2,3-dimethylquinoxaline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• 别名: {2-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0245266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9093053
• LogD (pH = 7.4): -0.748076
• Log P: 2.3989358
• 摩尔折射率: 103.8816 cm^3
• 极化性: 40.990856 Å^3
• 极化表面积: 83.39 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: 1
• Log P: 1.92
• LOG S: -3.58
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3