2-(3-methyl-2-oxopiperazin-1-yl)acetic acid

• ChemBase编号: 802597
• 分子式: C7H12N2O3
• 平均质量: 172.18178
• 单一同位素质量: 172.08479225
• SMILES: C(C(=O)O)N1C(=O)C(NCC1)C
• Canonical SMILES: CC1NCCN(C1=O)CC(=O)O
• InChI: InChI=1S/C7H12N2O3/c1-5-7(12)9(3-2-8-5)4-6(10)11/h5,8H,2-4H2,1H3,(H,10,11)
• InChIKey: KDEJIMILZLCGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2-oxopiperazin-1-yl)acetic acid
• IUPAC传统名: (3-methyl-2-oxopiperazin-1-yl)acetic acid
• 别名: (3-METHYL-2-OXO-PIPERAZIN-1-YL)-ACETIC ACID

理论计算性质

• Acid pKa: 3.6594756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.645142
• LogD (pH = 7.4): -4.015392
• Log P: -3.6502476
• 摩尔折射率: 41.0031 cm^3
• 极化性: 16.247286 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%