2,5-dioxopyrrolidin-1-yl 4-oxo-4-(pyridin-3-yl)butanoate

• ChemBase编号: 176047
• 分子式: C13H12N2O5
• 平均质量: 276.24478
• 单一同位素质量: 276.07462149
• SMILES: c1cncc(c1)C(=O)CCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCC(=O)c1cccnc1
• InChI: InChI=1S/C13H12N2O5/c16-10(9-2-1-7-14-8-9)3-6-13(19)20-15-11(17)4-5-12(15)18/h1-2,7-8H,3-6H2
• InChIKey: YNRQRUZKFUEEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 4-oxo-4-(pyridin-3-yl)butanoate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 4-oxo-4-(pyridin-3-yl)butanoate
• 别名: γ-Oxo-3-pyridinebutanoic Acid 2,5-Dioxo-1-pyrrolidinyl Ester; γ-Oxo-3-pyridinebutyric Acid, N-Hydroxysuccinimide Ester

登记号

• CAS号: 1076199-29-5
• PubChem SID: 164231957
• PubChem CID: 45040169

理论计算性质

• Acid pKa: 12.627402
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.50014347
• LogD (pH = 7.4): -0.49243298
• Log P: -0.49233097
• 摩尔折射率: 65.751 cm^3
• 极化性: 25.681662 Å^3
• 极化表面积: 93.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Tetrahydrofuran
• 外观: Yellow Oil