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

• ChemBase编号: 183825
• 分子式: C24H22N2O7
• 平均质量: 450.44068
• 单一同位素质量: 450.14270105
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OC)COC)N)C(=O)OCc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COCC1=C(C(=O)OC)[C@@]2(C(=C(O1)N)C(=O)OCc1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H22N2O7/c1-30-13-17-18(21(27)31-2)24(15-10-6-7-11-16(15)26-23(24)29)19(20(25)33-17)22(28)32-12-14-8-4-3-5-9-14/h3-11H,12-13,25H2,1-2H3,(H,26,29)/t24-/m0/s1
• InChIKey: QBENIHQTLQZUCY-DEOSSOPVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239735
• PubChem CID: 16395805

理论计算性质

• Acid pKa: 12.773202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.034075
• LogD (pH = 7.4): 2.0349715
• Log P: 2.0349848
• 摩尔折射率: 129.5951 cm^3
• 极化性: 45.37913 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