2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetic acid

• ChemBase编号: 307363
• 分子式: C8H14N2O3
• 平均质量: 186.20836
• 单一同位素质量: 186.10044232
• SMILES: N1(C(C(=O)NCC1)(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCNC(=O)C1(C)C
• InChI: InChI=1S/C8H14N2O3/c1-8(2)7(13)9-3-4-10(8)5-6(11)12/h3-5H2,1-2H3,(H,9,13)(H,11,12)
• InChIKey: XWUZEDSFFHPCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetic acid
• IUPAC传统名: (2,2-dimethyl-3-oxopiperazin-1-yl)acetic acid
• 别名: (2,2-dimethyl-3-oxopiperazin-1-yl)acetic acid

登记号

• CAS号: 856437-83-7
• MDL号: MFCD06011094

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5415268
• LogD (pH = 7.4): -3.5777037
• Log P: -2.4914079
• 摩尔折射率: 46.1144 cm^3
• 极化性: 18.0676 Å^3
• 极化表面积: 69.64 Å^2