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

• ChemBase编号: 192679
• 分子式: C19H18N2O8
• 平均质量: 402.35482
• 单一同位素质量: 402.10631555
• SMILES: C12(C(=C(OC(=C1C(=O)OC)CC(=O)OC)N)C(=O)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COC(=O)CC1=C(C(=O)OC)C2(C(=C(O1)N)C(=O)OC)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H18N2O8/c1-26-12(22)8-11-13(16(23)27-2)19(14(15(20)29-11)17(24)28-3)9-6-4-5-7-10(9)21-18(19)25/h4-7H,8,20H2,1-3H3,(H,21,25)
• InChIKey: XESSCYYEYBSBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3',5'-dimethyl 6'-amino-2'-(2-methoxy-2-oxoethyl)-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)-2-oxo-1H-spiro[indole-3,4'-pyran]-3',5'-dicarboxylate

登记号

• PubChem SID: 164248589
• PubChem CID: 5193979

理论计算性质

• Acid pKa: 12.773256
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2173915
• LogD (pH = 7.4): 0.21836306
• Log P: 0.21837723
• 摩尔折射率: 109.4921 cm^3
• 极化性: 37.832764 Å^3
• 极化表面积: 143.25 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