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

• ChemBase编号: 192670
• 分子式: C23H26N2O9
• 平均质量: 474.46054
• 单一同位素质量: 474.16383042
• SMILES: C12(C(=C(OC(=C1C(=O)OCC)CC(=O)OCC)N)C(=O)OCCOC)C(=O)Nc1c2cccc1
• Canonical SMILES: COCCOC(=O)C1=C(N)OC(=C(C21C(=O)Nc1c2cccc1)C(=O)OCC)CC(=O)OCC
• InChI: InChI=1S/C23H26N2O9/c1-4-31-16(26)12-15-17(20(27)32-5-2)23(13-8-6-7-9-14(13)25-22(23)29)18(19(24)34-15)21(28)33-11-10-30-3/h6-9H,4-5,10-12,24H2,1-3H3,(H,25,29)
• InChIKey: RWCFRDTXFOCRLT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248580
• PubChem CID: 5173109

理论计算性质

• Acid pKa: 12.773256
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8840355
• LogD (pH = 7.4): 0.8850035
• Log P: 0.88501763
• 摩尔折射率: 130.0328 cm^3
• 极化性: 45.873123 Å^3
• 极化表面积: 152.48 Å^2
• 可自由旋转的化学键: 12
• 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