5'-ethyl 3'-methyl 6'-amino-2'-(2-methoxy-2-oxoethyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

• ChemBase编号: 192101
• 分子式: C20H20N2O8
• 平均质量: 416.3814
• 单一同位素质量: 416.12196561
• SMILES: C12(C(=C(OC(=C1C(=O)OC)CC(=O)OC)N)C(=O)OCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(N)OC(=C(C21C(=O)Nc1c2cccc1)C(=O)OC)CC(=O)OC
• InChI: InChI=1S/C20H20N2O8/c1-4-29-18(25)15-16(21)30-12(9-13(23)27-2)14(17(24)28-3)20(15)10-7-5-6-8-11(10)22-19(20)26/h5-8H,4,9,21H2,1-3H3,(H,22,26)
• InChIKey: SQSWYEVKAQOAIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5'-ethyl 3'-methyl 6'-amino-2'-(2-methoxy-2-oxoethyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
• IUPAC传统名: 5'-ethyl 3'-methyl 6'-amino-2'-(2-methoxy-2-oxoethyl)-2-oxo-1H-spiro[indole-3,4'-pyran]-3',5'-dicarboxylate

登记号

• PubChem SID: 164248011
• PubChem CID: 4361720

理论计算性质

• Acid pKa: 12.773256
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5742018
• LogD (pH = 7.4): 0.57517105
• Log P: 0.5751852
• 摩尔折射率: 114.2407 cm^3
• 极化性: 39.655594 Å^3
• 极化表面积: 143.25 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