3,4,8,9-tetramethyl 1,6-dihydroxy-5,10-dioxo-5H,10H-pyrido[3,4-g]isoquinoline-3,4,8,9-tetracarboxylate

• ChemBase编号: 220760
• 分子式: C20H14N2O12
• 平均质量: 474.33136
• 单一同位素质量: 474.0546739
• SMILES: c12c(c(c(nc2O)C(=O)OC)C(=O)OC)C(=O)c2c(c(c(nc2O)C(=O)OC)C(=O)OC)C1=O
• Canonical SMILES: COC(=O)c1c2c(c(nc1C(=O)OC)O)C(=O)c1c(C2=O)c(O)nc(c1C(=O)OC)C(=O)OC
• InChI: InChI=1S/C20H14N2O12/c1-31-17(27)7-5-9(15(25)21-11(7)19(29)33-3)14(24)6-8(18(28)32-2)12(20(30)34-4)22-16(26)10(6)13(5)23/h1-4H3,(H,21,25)(H,22,26)
• InChIKey: YYHLACNFNPJJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,8,9-tetramethyl 1,6-dihydroxy-5,10-dioxo-5H,10H-pyrido[3,4-g]isoquinoline-3,4,8,9-tetracarboxylate
• IUPAC传统名: 3,4,8,9-tetramethyl 1,6-dihydroxy-5,10-dioxopyrido[3,4-g]isoquinoline-3,4,8,9-tetracarboxylate

登记号

• PubChem SID: 164276670
• PubChem CID: 16646129

理论计算性质

• Acid pKa: 10.287669
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): 2.7507472
• LogD (pH = 7.4): 2.7502022
• Log P: 2.750754
• 摩尔折射率: 108.7832 cm^3
• 极化性: 40.939877 Å^3
• 极化表面积: 205.58 Å^2
• 可自由旋转的化学键: 8
• 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