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

• ChemBase编号: 192334
• 分子式: C25H22N2O8
• 平均质量: 478.45078
• 单一同位素质量: 478.13761567
• SMILES: C12(C(=C(OC(=C1C(=O)OC)CC(=O)OC)N)C(=O)OCc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COC(=O)C1=C(CC(=O)OC)OC(=C(C21C(=O)Nc1c2cccc1)C(=O)OCc1ccccc1)N
• InChI: InChI=1S/C25H22N2O8/c1-32-18(28)12-17-19(22(29)33-2)25(15-10-6-7-11-16(15)27-24(25)31)20(21(26)35-17)23(30)34-13-14-8-4-3-5-9-14/h3-11H,12-13,26H2,1-2H3,(H,27,31)
• InChIKey: YAMKVBLBJAAXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5'-benzyl 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'-benzyl 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: 164248244
• PubChem CID: 4309129

理论计算性质

• Acid pKa: 12.773256
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9418703
• LogD (pH = 7.4): 1.9428363
• Log P: 1.9428504
• 摩尔折射率: 134.1047 cm^3
• 极化性: 47.32765 Å^3
• 极化表面积: 143.25 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