ethyl 3-(4-methyl-2,6-dioxopiperazin-1-yl)propanoate

• ChemBase编号: 251837
• 分子式: C10H16N2O4
• 平均质量: 228.24504
• 单一同位素质量: 228.111007
• SMILES: N1(C(=O)CN(CC1=O)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCN1C(=O)CN(CC1=O)C
• InChI: InChI=1S/C10H16N2O4/c1-3-16-10(15)4-5-12-8(13)6-11(2)7-9(12)14/h3-7H2,1-2H3
• InChIKey: BFVUGPSDFIAOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4-methyl-2,6-dioxopiperazin-1-yl)propanoate
• IUPAC传统名: ethyl 3-(4-methyl-2,6-dioxopiperazin-1-yl)propanoate
• 别名: ethyl 3-(4-methyl-2,6-dioxopiperazin-1-yl)propanoate

登记号

• MDL号: MFCD07838451
• PubChem SID: 164307747
• PubChem CID: 7131925

理论计算性质

• Acid pKa: 18.867388
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0134406
• LogD (pH = 7.4): -1.0075539
• Log P: -1.0074784
• 摩尔折射率: 56.1001 cm^3
• 极化性: 22.094088 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.982

产品相关信息

• 纯度: 95%