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

• ChemBase编号: 192085
• 分子式: C20H20N2O8
• 平均质量: 416.3814
• 单一同位素质量: 416.12196561
• SMILES: C12(C(=C(OC(=C1C(=O)OC)CC(=O)OC)N)C(=O)OC)C(=O)N(c1c2cccc1)C
• Canonical SMILES: COC(=O)CC1=C(C(=O)OC)C2(C(=C(O1)N)C(=O)OC)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H20N2O8/c1-22-11-8-6-5-7-10(11)20(19(22)26)14(17(24)28-3)12(9-13(23)27-2)30-16(21)15(20)18(25)29-4/h5-8H,9,21H2,1-4H3
• InChIKey: HCSXLVNUVABRKB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247995
• PubChem CID: 3826399

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08145781
• LogD (pH = 7.4): 0.08243088
• Log P: 0.0824433
• 摩尔折射率: 112.608 cm^3
• 极化性: 39.654873 Å^3
• 极化表面积: 134.46 Å^2
• 可自由旋转的化学键: 7
• 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