benzyl (3R)-2'-amino-2,5'-dioxo-1,2,7',8'-tetrahydro-5'H-spiro[indole-3,4'-pyrano[3,2-c]pyran]-3'-carboxylate

• ChemBase编号: 184495
• 分子式: C23H18N2O6
• 平均质量: 418.39882
• 单一同位素质量: 418.11648631
• SMILES: [C@]12(C(=C(OC3=C1C(=O)OCC3)N)C(=O)OCc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C(C1=C(N)OC2=C([C@]31C(=O)Nc1c3cccc1)C(=O)OCC2)OCc1ccccc1
• InChI: InChI=1S/C23H18N2O6/c24-19-18(21(27)30-12-13-6-2-1-3-7-13)23(17-16(31-19)10-11-29-20(17)26)14-8-4-5-9-15(14)25-22(23)28/h1-9H,10-12,24H2,(H,25,28)/t23-/m1/s1
• InChIKey: ZFEMUSUZEGYWTE-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (3R)-2'-amino-2,5'-dioxo-1,2,7',8'-tetrahydro-5'H-spiro[indole-3,4'-pyrano[3,2-c]pyran]-3'-carboxylate
• IUPAC传统名: benzyl (3R)-2'-amino-2,5'-dioxo-7',8'-dihydro-1H-spiro[indole-3,4'-pyrano[3,2-c]pyran]-3'-carboxylate

登记号

• PubChem SID: 164240405
• PubChem CID: 16395989

理论计算性质

• Acid pKa: 12.773265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9693897
• LogD (pH = 7.4): 1.9703807
• Log P: 1.9703951
• 摩尔折射率: 121.448 cm^3
• 极化性: 42.10506 Å^3
• 极化表面积: 116.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds