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

• ChemBase编号: 181108
• 分子式: C23H20N2O6
• 平均质量: 420.4147
• 单一同位素质量: 420.13213637
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCc1ccccc1)C)N)C(=O)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COC(=O)C1=C(N)OC(=C([C@@]21C(=O)Nc1c2cccc1)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C23H20N2O6/c1-13-17(21(27)30-12-14-8-4-3-5-9-14)23(18(19(24)31-13)20(26)29-2)15-10-6-7-11-16(15)25-22(23)28/h3-11H,12,24H2,1-2H3,(H,25,28)/t23-/m0/s1
• InChIKey: SRGFSEUHBIYBLB-QHCPKHFHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237018
• PubChem CID: 1035491

理论计算性质

• Acid pKa: 12.773273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4377375
• LogD (pH = 7.4): 2.4387534
• Log P: 2.4387681
• 摩尔折射率: 123.3002 cm^3
• 极化性: 42.823395 Å^3
• 极化表面积: 116.95 Å^2
• 可自由旋转的化学键: 6
• 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