4-[(10aR)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]benzoic acid

• ChemBase编号: 193280
• 分子式: C18H14N2O4
• 平均质量: 322.31476
• 单一同位素质量: 322.09535694
• SMILES: N1(C(=O)N2[C@@H](C1=O)Cc1c(C2)cccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)N1C(=O)[C@@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C18H14N2O4/c21-16-15-9-12-3-1-2-4-13(12)10-19(15)18(24)20(16)14-7-5-11(6-8-14)17(22)23/h1-8,15H,9-10H2,(H,22,23)/t15-/m1/s1
• InChIKey: DSQWDJQXFPYPEK-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(10aR)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]benzoic acid
• IUPAC传统名: 4-[(10aR)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]benzoic acid

登记号

• PubChem SID: 164249190
• PubChem CID: 7082297

理论计算性质

• Acid pKa: 4.0011683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78063077
• LogD (pH = 7.4): -0.8694094
• Log P: 2.288991
• 摩尔折射率: 85.5408 cm^3
• 极化性: 32.42567 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds