1-nitroso(2,5,5-2H3)pyrrolidine-2-carboxylic acid

• ChemBase编号: 175509
• 分子式: C5H8N2O3
• 平均质量: 144.12862
• 单一同位素质量: 144.05349213
• SMILES: C1CC(N(C1)N=O)C(=O)O
• Canonical SMILES: O=NN1CCCC1C(=O)O
• InChI: InChI=1S/C5H8N2O3/c8-5(9)4-2-1-3-7(4)6-10/h4H,1-3H2,(H,8,9)
• InChIKey: WLKPHJWEIIAIFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-nitroso(2,5,5-^2H₃)pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-nitroso(2,5,5-^2H₃)pyrrolidine-2-carboxylic acid
• 别名: 1-Nitroso-D,L-proline-d3; NSC 109546-d3; N-Nitroso-D,L-proline-d3

登记号

• PubChem SID: 164231419
• PubChem CID: 71751145

理论计算性质

• Acid pKa: 3.73295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.697471
• LogD (pH = 7.4): -3.1844702
• Log P: 0.013406265
• 摩尔折射率: 33.4214 cm^3
• 极化性: 12.385032 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N545452

A labelled nitrosoamino acid with oncogenic activity.

参考文献

• Nagasawa, H.T., et al.: J. Med. Chem., 16, 583 (1973)