2,5-dioxopyrrolidin-1-yl 2-acetamido-4-methylpentanoate

• ChemBase编号: 188705
• 分子式: C12H18N2O5
• 平均质量: 270.28172
• 单一同位素质量: 270.12157169
• SMILES: N1(OC(=O)C(NC(=O)C)CC(C)C)C(=O)CCC1=O
• Canonical SMILES: CC(CC(C(=O)ON1C(=O)CCC1=O)NC(=O)C)C
• InChI: InChI=1S/C12H18N2O5/c1-7(2)6-9(13-8(3)15)12(18)19-14-10(16)4-5-11(14)17/h7,9H,4-6H2,1-3H3,(H,13,15)
• InChIKey: QAQCFVLHBSMMOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 2-acetamido-4-methylpentanoate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 2-acetamido-4-methylpentanoate

登记号

• PubChem SID: 164244615
• PubChem CID: 4358846

理论计算性质

• Acid pKa: 12.258919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13616933
• LogD (pH = 7.4): -0.13617449
• Log P: -0.13616917
• 摩尔折射率: 64.1685 cm^3
• 极化性: 25.519337 Å^3
• 极化表面积: 92.78 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

• 简要说明: Conformers
• 分类: Rare Derivatives of Natural Compounds