3,6-bis[(aminooxy)methyl]piperazine-2,5-dione

• ChemBase编号: 165279
• 分子式: C6H12N4O4
• 平均质量: 204.18388
• 单一同位素质量: 204.08585488
• SMILES: C1(NC(=O)C(NC1=O)CON)CON
• Canonical SMILES: NOCC1NC(=O)C(NC1=O)CON
• InChI: InChI=1S/C6H12N4O4/c7-13-1-3-5(11)10-4(2-14-8)6(12)9-3/h3-4H,1-2,7-8H2,(H,9,12)(H,10,11)
• InChIKey: LRBJUCSMJGKICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-bis[(aminooxy)methyl]piperazine-2,5-dione
• IUPAC传统名: 3,6-bis[(aminooxy)methyl]piperazine-2,5-dione
• 别名: 3,6-Bis[(aminooxy)methyl]-2,5-piperazinedione; 2,5-Bis(aminohydroxymethyl)-2,6-diketopiperazine; 2,5-Bis(aminooxymethyl)-3,6-dioxopiperazine; Cycloserine Diketopiperazine; NSC 119130; Cycloserine Diketopiperazine

登记号

• CAS号: 1204-99-5
• PubChem SID: 162259412
• PubChem CID: 84037

理论计算性质

• Acid pKa: 10.272174
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.8711038
• LogD (pH = 7.4): -2.855499
• Log P: -2.8547752
• 摩尔折射率: 45.8216 cm^3
• 极化性: 18.125292 Å^3
• 极化表面积: 128.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C988810

A Cycloserine dimer as potential impurity of drug Cycloserine (C988800).

参考文献

• Perez-Sala, D., et al.: Biochem. Pharmacol., 38,1037 (1989)