(6R,7R)-7-[(Z)-2-(5-Amino-[1,2,4]thiadiazol-3-yl)-2-hydroxyiminoacetylamino]-3-[(E)-1-[1-[(4-hydroxy-phenylcarbamoyl)-methyl]-pyridin-1-ium-4-ylmethyl]-2-oxo-pyrrolidin-3-ylidenemethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylate | 206992-65-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 内酰胺类
• 英文名称: (6R,7R)-7-[(Z)-2-(5-Amino-[1,2,4]thiadiazol-3-yl)-2-hydroxyiminoacetylamino]-3-[(E)-1-[1-[(4-hydroxy-phenylcarbamoyl)-methyl]-pyridin-1-ium-4-ylmethyl]-2-oxo-pyrrolidin-3-ylidenemethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylate
• 英文别名: (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-[1-[[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• CAS: 206992-65-6
• 化学式: C₃₀H₂₇N₉O₈S₂
• 分子量: 705.732
• InChiKey: MGFKNSPKNJTBLY-BFHQRXKHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  49
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  294
• 氢给体数：
  5
• 氢受体数：
  13

文献信息

• Pyridinium-substituted (lactamylvinyl)cephalosporin derivatives, their preparation and their use as antibiotics
  申请人：F. HOFFMANN-LA ROCHE AG

  公开号：EP0838465A1

  公开（公告）日：1998-04-29

  Cephalosporin pyridinium derivatives of the general formula I wherein R1is hydrogen, lower alkyl, cycloalkyl or acetyl; Xis CH or N; nis 0, 1 or 2; mis 0 or 1; R2is hydrogen, lower alkyl, ω-hydroxy alkyl, benzyl or lower alkyl-heterocyclyl, the benzyl and the heterocyclyl group being unsubstituted or substituted with at least one of the groups amino, cyano, carboxy, halogen, hydroxy, lower alkyl, lower alkoxy or -CONR2, R being hydrogen or lower alkyl; or R2 is -CH2CONR4R5; wherein R4, R5are independently hydrogen, ω-hydroxy-alkyl, phenyl, naphthyl or heterocyclyl, the phenyl, naphthyl or heterocyclyl being unsubstituted or substituted with at least one of the groups of optionally protected hydroxy, halogen, optionally substituted lower alkyl, optionally substituted lower alkoxy, ω-hydroxyalkyl and/or cyano; or R4 and R5 form together a group of formula with the proviso that m is 1, when the pyridinium ring A is a pyridinium-4-yl; as well as readily hydrolysable esters thereof, pharmaceutically acceptable salts of said compounds and hydrates of the compounds of formula I and of their esters and salts.

  通式 I 的头孢菌素吡啶鎓衍生物 其中 R1 是氢、低级烷基、环烷基或乙酰基； X是CH或N n为 0、1 或 2 mis为 0 或 1； R2 是氢、低级烷基、ω-羟基烷基、苄基或低级烷基杂环基，其中苄基和杂环基是未取代的，或至少被氨基、氰基、羧基、卤素、羟基、低级烷基、低级烷氧基或 -CONR2 中的一个基团取代，R 是氢或低级烷基；或 R2 是 -CH2CONR4R5；其中 R4、R5 独立地为氢、ω-羟基烷基、苯基、萘基或杂环基，其中苯基、萘基或杂环基为未取代的苯基、萘基或杂环基，或被至少一个基团取代，这些基团包括受任选保护的羟基、卤素、任选取代的低级烷基、任选取代的低级烷氧基、ω-羟基烷基和/或氰基；或 R4 和 R5 共同形成式基团 当吡啶鎓环 A 为吡啶鎓-4-基时，但 m 为 1； 以及其易于水解的酯、所述化合物的药学上可接受的盐和式 I 化合物及其酯和盐的水合物。