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

• ChemBase编号: 191884
• 分子式: C22H24N2O8
• 平均质量: 444.43456
• 单一同位素质量: 444.15326574
• SMILES: C12(C(=O)N(c3c2cccc3)CC(=O)OCC)C(=C(OC(=C1C(=O)OC)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)CN1c2ccccc2C2(C1=O)C(=C(C)OC(=C2C(=O)OCC)N)C(=O)OC
• InChI: InChI=1S/C22H24N2O8/c1-5-30-15(25)11-24-14-10-8-7-9-13(14)22(21(24)28)16(19(26)29-4)12(3)32-18(23)17(22)20(27)31-6-2/h7-10H,5-6,11,23H2,1-4H3
• InChIKey: RNNJVLPCVHVSMJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247794
• PubChem CID: 3540873

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9148265
• LogD (pH = 7.4): 0.91584146
• Log P: 0.9158544
• 摩尔折射率: 122.1544 cm^3
• 极化性: 43.304905 Å^3
• 极化表面积: 134.46 Å^2
• 可自由旋转的化学键: 9
• 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