1-(2,3-dimethylquinoxaline-6-carbonyl)azetidine-2-carboxylic acid

• ChemBase编号: 767737
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN1C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C15H15N3O3/c1-8-9(2)17-12-7-10(3-4-11(12)16-8)14(19)18-6-5-13(18)15(20)21/h3-4,7,13H,5-6H2,1-2H3,(H,20,21)
• InChIKey: YRUDMLKNOMJHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxaline-6-carbonyl)azetidine-2-carboxylic acid
• IUPAC传统名: 1-(2,3-dimethylquinoxaline-6-carbonyl)azetidine-2-carboxylic acid
• 别名: 1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-2-azetidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2185807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8366511
• LogD (pH = 7.4): -3.0067823
• Log P: 0.22285627
• 摩尔折射率: 74.2315 cm^3
• 极化性: 29.576796 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.35
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 2