2,5-dioxo-7-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

• ChemBase编号: 122597
• 分子式: C16H13NO4
• 平均质量: 283.27872
• 单一同位素质量: 283.0844579
• SMILES: c1(c(=O)[nH]c2c(c1)C(=O)CC(C2)c1ccccc1)C(=O)O
• Canonical SMILES: O=C1CC(Cc2c1cc(C(=O)O)c(=O)[nH]2)c1ccccc1
• InChI: InChI=1S/C16H13NO4/c18-14-7-10(9-4-2-1-3-5-9)6-13-11(14)8-12(16(20)21)15(19)17-13/h1-5,8,10H,6-7H2,(H,17,19)(H,20,21)
• InChIKey: YPMYRRHALDQQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-7-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC传统名: 2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
• 别名: 2,5-dioxo-7-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

登记号

• PubChem SID: 162216950
• PubChem CID: 13572418

理论计算性质

• Acid pKa: 3.829801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36697558
• LogD (pH = 7.4): -1.9421222
• Log P: 1.3064438
• 摩尔折射率: 76.8803 cm^3
• 极化性: 28.624931 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true