benzyl (3R)-3'-acetyl-6'-amino-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate

• ChemBase编号: 181321
• 分子式: C23H20N2O5
• 平均质量: 404.4153
• 单一同位素质量: 404.13722175
• SMILES: [C@]12(C(=C(OC(=C1C(=O)C)C)N)C(=O)OCc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C(C1=C(N)OC(=C([C@]21C(=O)Nc1c2cccc1)C(=O)C)C)OCc1ccccc1
• InChI: InChI=1S/C23H20N2O5/c1-13(26)18-14(2)30-20(24)19(21(27)29-12-15-8-4-3-5-9-15)23(18)16-10-6-7-11-17(16)25-22(23)28/h3-11H,12,24H2,1-2H3,(H,25,28)/t23-/m1/s1
• InChIKey: OMNYSBVSKZLENY-HSZRJFAPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237231
• PubChem CID: 1035785

理论计算性质

• Acid pKa: 12.777188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3885093
• LogD (pH = 7.4): 2.3891563
• Log P: 2.3891664
• 摩尔折射率: 122.0822 cm^3
• 极化性: 42.108315 Å^3
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 5
• 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