(4R)-3-(2H3)acetyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase编号: 160093
• 分子式: C6H9NO3S
• 平均质量: 175.20556
• 单一同位素质量: 175.03031415
• SMILES: S1C[C@H](N(C1)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1CSC[C@H]1C(=O)O
• InChI: InChI=1S/C6H9NO3S/c1-4(8)7-3-11-2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)/t5-/m0/s1
• InChIKey: WXTBYSIPOKXCPM-YFKPBYRVSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-3-(^2H₃)acetyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC传统名: (4R)-3-(^2H₃)acetyl-1,3-thiazolidine-4-carboxylic acid
• 别名: (4R)-3-(Acetyl-d3)-4-thiazolidinecarboxylic Acid; (R)-3-(Acetyl-d3)thiazolidine-4-carboxylic Acid; N-Acetyl-L-thiaproline; N-(Acetyl-d3)-L-thioproline; (R)-ATCA-d3; (R)-Aminofol-d3

登记号

• PubChem SID: 162254228
• PubChem CID: 71313223

理论计算性质

• Acid pKa: 3.6729534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4517303
• LogD (pH = 7.4): -3.942964
• Log P: -0.6267953
• 摩尔折射率: 40.39 cm^3
• 极化性: 15.969985 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A609647

A labelled cysteine derivative as potential antitumor agent.

参考文献

• Paul, B., et al.: J. Med. Chem., et al.: 19, 1002 (1976)