1-methyl-4-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 728087
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(C(=O)N2CC(N(CC2)C)C(=O)O)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C16H21N3O4/c1-18-6-7-19(9-13(18)16(22)23)15(21)11-8-10-4-2-3-5-12(10)17-14(11)20/h8,13H,2-7,9H2,1H3,(H,17,20)(H,22,23)
• InChIKey: PKYDMQMEHHRFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2267209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.964942
• LogD (pH = 7.4): -3.1315694
• Log P: -2.9628031
• 摩尔折射率: 85.0391 cm^3
• 极化性: 32.053513 Å^3
• 极化表面积: 89.95 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: 2
• Log P: -0.26
• LOG S: -4.69
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 2