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

• ChemBase编号: 192410
• 分子式: C20H22N2O7
• 平均质量: 402.39788
• 单一同位素质量: 402.14270105
• SMILES: C12(C(=C(OC(=C1C(=O)OCCOC)C)N)C(=O)OCC)C(=O)Nc1c2cccc1
• Canonical SMILES: COCCOC(=O)C1=C(C)OC(=C(C21C(=O)Nc1c2cccc1)C(=O)OCC)N
• InChI: InChI=1S/C20H22N2O7/c1-4-27-18(24)15-16(21)29-11(2)14(17(23)28-10-9-26-3)20(15)12-7-5-6-8-13(12)22-19(20)25/h5-8H,4,9-10,21H2,1-3H3,(H,22,25)
• InChIKey: PBNUBEIHHNXYJI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248320
• PubChem CID: 3239646

理论计算性质

• Acid pKa: 12.773273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0230993
• LogD (pH = 7.4): 1.0241128
• Log P: 1.0241275
• 摩尔折射率: 114.4797 cm^3
• 极化性: 39.521152 Å^3
• 极化表面积: 126.18 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