4-{1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}butanoic acid

• ChemBase编号: 220218
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: N1(C(=O)N2C(C1=O)Cc1c(C2)cccc1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)C2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C15H16N2O4/c18-13(19)6-3-7-16-14(20)12-8-10-4-1-2-5-11(10)9-17(12)15(16)21/h1-2,4-5,12H,3,6-9H2,(H,18,19)
• InChIKey: BRQRMIRAILXDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}butanoic acid
• IUPAC传统名: 4-{1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}butanoic acid

登记号

• PubChem SID: 164276128
• PubChem CID: 17572045

理论计算性质

• Acid pKa: 4.015577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51742566
• LogD (pH = 7.4): -2.1729605
• Log P: 0.9771068
• 摩尔折射率: 74.046 cm^3
• 极化性: 28.438728 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds