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

• ChemBase编号: 180851
• 分子式: C24H22N2O6
• 平均质量: 434.44128
• 单一同位素质量: 434.14778643
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCC)N)c1ccccc1)C(=O)OCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(OC(=C([C@@]21C(=O)Nc1c2cccc1)C(=O)OCC)N)c1ccccc1
• InChI: InChI=1S/C24H22N2O6/c1-3-30-21(27)17-19(14-10-6-5-7-11-14)32-20(25)18(22(28)31-4-2)24(17)15-12-8-9-13-16(15)26-23(24)29/h5-13H,3-4,25H2,1-2H3,(H,26,29)/t24-/m1/s1
• InChIKey: DXLLVZFXTGLYEM-XMMPIXPASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236761
• PubChem CID: 1238354

理论计算性质

• Acid pKa: 12.772734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7947118
• LogD (pH = 7.4): 2.7955635
• Log P: 2.795576
• 摩尔折射率: 128.0488 cm^3
• 极化性: 44.72321 Å^3
• 极化表面积: 116.95 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