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

• ChemBase编号: 192142
• 分子式: C21H22N2O8
• 平均质量: 430.40798
• 单一同位素质量: 430.13761567
• SMILES: C12(C(=C(OC(=C1C(=O)OCC)CC(=O)OCC)N)C(=O)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(CC(=O)OCC)OC(=C(C21C(=O)Nc1c2cccc1)C(=O)OC)N
• InChI: InChI=1S/C21H22N2O8/c1-4-29-14(24)10-13-15(19(26)30-5-2)21(16(17(22)31-13)18(25)28-3)11-8-6-7-9-12(11)23-20(21)27/h6-9H,4-5,10,22H2,1-3H3,(H,23,27)
• InChIKey: CPEUDRWVNFKHGZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248052
• PubChem CID: 3692658

理论计算性质

• Acid pKa: 12.773256
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.93100744
• LogD (pH = 7.4): 0.93197894
• Log P: 0.9319931
• 摩尔折射率: 118.9893 cm^3
• 极化性: 41.48014 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