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

• ChemBase编号: 192204
• 分子式: C21H22N2O8
• 平均质量: 430.40798
• 单一同位素质量: 430.13761567
• SMILES: C12(C(=O)N(c3c2cccc3)CC(=O)OCC)C(=C(OC(=C1C(=O)OC)C)N)C(=O)OC
• Canonical SMILES: CCOC(=O)CN1c2ccccc2C2(C1=O)C(=C(C)OC(=C2C(=O)OC)N)C(=O)OC
• InChI: InChI=1S/C21H22N2O8/c1-5-30-14(24)10-23-13-9-7-6-8-12(13)21(20(23)27)15(18(25)28-3)11(2)31-17(22)16(21)19(26)29-4/h6-9H,5,10,22H2,1-4H3
• InChIKey: LISFLLKRORPXDA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248114
• PubChem CID: 3755341

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.55801606
• LogD (pH = 7.4): 0.55903345
• Log P: 0.55904645
• 摩尔折射率: 117.4058 cm^3
• 极化性: 41.47883 Å^3
• 极化表面积: 134.46 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