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

• ChemBase编号: 191599
• 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)OC)C(=C(OC(=C1C(=O)OCC)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)OC(=C(C21C(=O)N(c1c2cccc1)CC(=O)OC)C(=O)OCC)N
• InChI: InChI=1S/C22H24N2O8/c1-5-30-19(26)16-12(3)32-18(23)17(20(27)31-6-2)22(16)13-9-7-8-10-14(13)24(21(22)28)11-15(25)29-4/h7-10H,5-6,11,23H2,1-4H3
• InChIKey: PEGFJDKLWROZEH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247509
• PubChem CID: 4308576

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