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

• ChemBase编号: 182481
• 分子式: C20H22N2O7
• 平均质量: 402.39788
• 单一同位素质量: 402.14270105
• SMILES: [C@]12(C(=C(OC(=C1C(=O)OCC)C)N)C(=O)OCCOC)C(=O)Nc1c2cccc1
• Canonical SMILES: COCCOC(=O)C1=C(N)OC(=C([C@]21C(=O)Nc1c2cccc1)C(=O)OCC)C
• InChI: InChI=1S/C20H22N2O7/c1-4-27-17(23)14-11(2)29-16(21)15(18(24)28-10-9-26-3)20(14)12-7-5-6-8-13(12)22-19(20)25/h5-8H,4,9-10,21H2,1-3H3,(H,22,25)/t20-/m1/s1
• InChIKey: VIHABALHLMDFRC-HXUWFJFHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238391
• PubChem CID: 2056797

理论计算性质

• Acid pKa: 12.773273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0231006
• 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