(2R)-4-[4-(2-fluoro-4-methoxyphenyl)-2-oxo-1,2-dihydropyridin-1-yl]-N-hydroxy-2-methanesulfonyl-2-methylbutanamide

• ChemBase编号: 176423
• 分子式: C18H21FN2O6S
• 平均质量: 412.4325432
• 单一同位素质量: 412.11043562
• SMILES: c1c(cc(c(c1)c1cc(=O)n(cc1)CC[C@](C(=O)NO)(S(=O)(=O)C)C)F)OC
• Canonical SMILES: ONC(=O)[C@](S(=O)(=O)C)(CCn1ccc(cc1=O)c1ccc(cc1F)OC)C
• InChI: InChI=1S/C18H21FN2O6S/c1-18(17(23)20-24,28(3,25)26)7-9-21-8-6-12(10-16(21)22)14-5-4-13(27-2)11-15(14)19/h4-6,8,10-11,24H,7,9H2,1-3H3,(H,20,23)/t18-/m1/s1
• InChIKey: DNVUWHWBCMGQLU-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-[4-(2-fluoro-4-methoxyphenyl)-2-oxo-1,2-dihydropyridin-1-yl]-N-hydroxy-2-methanesulfonyl-2-methylbutanamide
• IUPAC传统名: (2R)-4-[4-(2-fluoro-4-methoxyphenyl)-2-oxopyridin-1-yl]-N-hydroxy-2-methanesulfonyl-2-methylbutanamide
• 别名: (αR)-4-(2-Fluoro-4-methoxyphenyl)-N-hydroxy-α-methyl-α-(methylsulfonyl)-2-oxo-1(2H)-pyridinebutanamide; PF-5081090

登记号

• CAS号: 1312473-63-4
• PubChem SID: 164232333
• PubChem CID: 56964907

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 8.667716
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0977854
• LogD (pH = 7.4): 0.075356
• Log P: 0.09807906
• 摩尔折射率: 101.309 cm^3
• 极化性: 39.009865 Å^3
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 7

分子性质

理化性质

• 溶解度: Methanol
• 外观: Pale Beige Solid
• 熔点: 178-180°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - P294040

PF-5081090 is a pyridone methylsulfone hydroxamate LpxC inhibitor. PF-5081090 is used as an antibiotic in the treatment of serious gram-negative infections.

参考文献

• J. Med. Chem., 2012, 55, 1662-1670