1-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-2-methylpiperidine-2-carboxylic acid

• ChemBase编号: 409115
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C(C(=O)O)(C)CCCC1
• Canonical SMILES: OC(=O)C1(C)CCCCN1C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C16H17N3O5/c1-16(15(23)24)6-2-3-7-19(16)14(22)9-4-5-10-11(8-9)18-13(21)12(20)17-10/h4-5,8H,2-3,6-7H2,1H3,(H,17,20)(H,18,21)(H,23,24)
• InChIKey: GDKFJHJRKOVRBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-2-methylpiperidine-2-carboxylic acid
• IUPAC传统名: 1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)-2-methylpiperidine-2-carboxylic acid
• 别名: 1-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)carbonyl]-2-methylpiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3688755
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.214662
• LogD (pH = 7.4): -2.508875
• Log P: 0.90267044
• 摩尔折射率: 86.4922 cm^3
• 极化性: 31.33484 Å^3
• 极化表面积: 115.81 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: 3
• Log P: -0.62
• LOG S: -2.4
• 极化表面积: 123.33 Å^2
• 可自由旋转的化学键: 2