2,5-dioxo-3-(propan-2-yl)piperazin-1-yl 2,2-dimethylpropanoate

• ChemBase编号: 801376
• 分子式: C12H20N2O4
• 平均质量: 256.2982
• 单一同位素质量: 256.14230713
• SMILES: C1(=O)C(NC(=O)CN1OC(=O)C(C)(C)C)C(C)C
• Canonical SMILES: O=C1CN(OC(=O)C(C)(C)C)C(=O)C(N1)C(C)C
• InChI: InChI=1S/C12H20N2O4/c1-7(2)9-10(16)14(6-8(15)13-9)18-11(17)12(3,4)5/h7,9H,6H2,1-5H3,(H,13,15)
• InChIKey: TUCMRHYKWRTMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-3-(propan-2-yl)piperazin-1-yl 2,2-dimethylpropanoate
• IUPAC传统名: 3-isopropyl-2,5-dioxopiperazin-1-yl 2,2-dimethylpropanoate
• 别名: 1-[(2,2-DIMETHYLPROPANOYL)OXY]-3-ISOPROPYLPIPERAZINE-2,5-DIONE

理论计算性质

• Acid pKa: 11.192982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1849399
• LogD (pH = 7.4): 1.1848787
• Log P: 1.1849407
• 摩尔折射率: 63.715 cm^3
• 极化性: 25.375355 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%