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

• ChemBase编号: 193092
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: N1(C(=O)N2[C@@H](C1=O)Cc1c(C2)cccc1)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C20H18N2O4/c1-2-26-19(24)13-7-9-16(10-8-13)22-18(23)17-11-14-5-3-4-6-15(14)12-21(17)20(22)25/h3-10,17H,2,11-12H2,1H3/t17-/m1/s1
• InChIKey: YOLATPGKMIYFSE-QGZVFWFLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249002
• PubChem CID: 6574682

理论计算性质

• Acid pKa: 13.1295185
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.991693
• LogD (pH = 7.4): 2.991692
• Log P: 2.991693
• 摩尔折射率: 95.0585 cm^3
• 极化性: 36.343212 Å^3
• 极化表面积: 66.92 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