2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methanesulfonylphenyl)(2,3,3-2H3)propan-2-yl]acetamide

• ChemBase编号: 178509
• 分子式: C12H15Cl2NO5S
• 平均质量: 356.2222
• 单一同位素质量: 355.00479895
• SMILES: c1c(ccc(c1)[C@H](C(NC(=O)C(Cl)Cl)CO)O)S(=O)(=O)C
• Canonical SMILES: OCC([C@@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl
• InChI: InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10+/m0/s1
• InChIKey: OTVAEFIXJLOWRX-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methanesulfonylphenyl)(2,3,3-^2H₃)propan-2-yl]acetamide
• IUPAC传统名: 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methanesulfonylphenyl)(2,3,3-^2H₃)propan-2-yl]acetamide
• 别名: 2,2-Dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl-d3)-2-[4-(methylsulfonyl)phenyl]ethyl]acetamide; D-d-threo-2-Dichloroacetamido-1-(4-methylsulfonylphenyl)-1,3-propanediol-d3; Dextrosulphenidol-d3; NSC 522822-d3; Thiocymetin-d3; Thiophenicol-d3; Win 5063-2-d3; Thiamphenicol-d3Discontinued See: T344163

登记号

• PubChem SID: 164234419
• PubChem CID: 46783058

理论计算性质

• Acid pKa: 7.6499147
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.22368595
• LogD (pH = 7.4): -0.38777936
• Log P: -0.22097217
• 摩尔折射率: 79.8796 cm^3
• 极化性: 31.870953 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 164-166°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T344162

Labelled Thiamphenicol (T344160). Thiamphenicol is an antibiotic. Thiamphenicol is the methyl-sulfonyl analogue of chloramphenicol and has a similar spectrum of activity, but is 2.5 to 5 times as potent. Thiamphenicol is used particularly for the treatmen

参考文献

• Tikhonova, E., et al.: J. Biol. Chem., 279, 32116 (2004)
• Baucheron, S., et al.: J. Antimicrob. Chemother., 55, 707 (2004)
• Pages, J., et al.: Trends. Mol. Med., 11, 382 (2004)
• Lomovskaya, O., et al.: Biochem. Pharmacol., 71, 910 (2004)
• Samosorn, S.,