2-benzhydryloxycarbonyl-7-tert-butoxycarbonylamino-3-(2-dimethylamino-vinyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-benzhydryloxycarbonyl-7-tert-butoxycarbonylamino-3-(2-dimethylamino-vinyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene
• 英文别名: 2-Benzhydryloxycarbonyl-7-tert.-butoxycarbonylamino-3-(2-dimethylamino-vinyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]octene；2-benzhydryloxycarbonyl-7-t-butoxycarbonylamino-3-(2-dimethylamino-vinyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene；benzhydryl 3-[(E)-2-(dimethylamino)ethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• 化学式: C₂₉H₃₃N₃O₅S
• 分子量: 535.664
• InChiKey: IFZBJIPJYXNJOC-WUKNDPDISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.46
• 重原子数：
  38.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  88.18
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  2-benzhydryloxycarbonyl-7-tert-butoxycarbonylamino-3-(2-dimethylamino-vinyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene 生成 2-benzhydryloxycarbonyl-7-t-butoxycarbonylamino-3-(1-chloro-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene
  参考文献：
  名称：

  FARGE, D.;LE, ROY, P.;MOUTONNIER, C.;PEYRONEL, J. -F.;PLAU, B.

  摘要：

  DOI：
• 作为产物：
  描述：

  2-Benzhydryloxycarbonyl-7-tert-butoxycarbonylamino-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene 、 Bredereck 试剂 以 水 、 甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-benzhydryloxycarbonyl-7-tert-butoxycarbonylamino-3-(2-dimethylamino-vinyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene
  参考文献：
  名称：

  Thioloesters

  摘要：

  新的巯酯的化学式为：##STR1## 其中 R.degree. 代表氢、烷基、乙烯基、氰甲基或保护基，R' 代表氢或保护基，R 代表烷基，L-2-氨基-2-羧乙基、苯基或各种杂环基，以及它们的syn和anti异构体及其混合物，以及它们的金属盐和与含有三级氮的碱形成的加合盐，是制备具有抗菌性能的头孢菌素的中间体。

  公开号：

  US04385181A1

文献信息

• 3-Vinyl-cephalosporin derivatives
  申请人：Rhone-Poulenc Industries

  公开号：US04307233A1

  公开（公告）日：1981-12-22

  Novel 3-vinyl-cephalosporin derivates of the general formula ##STR1## in the bicyclooct-2-ene or bicyclooct-3-ene form, in which R.sub.1 is a protective radical or is a radical of the general formula ##STR2## in which R.sub.5 is hydrogen, alkyl, vinyl or cyanomethyl, or a protective radical, and R.sub.6 is hydrogen or a protective radical, and R.sub.2 is a protective radical or an enzymatically removable radical, or R.sub.1 is an acyl radical, which may carry various substituents, and R.sub.2 represents a protective radical, and R.sub.3 and R.sub.4, which are identical or different, represent alkyl (optionally substituted by hydroxyl, alkoxy, amino, alkylamino or dialkylamino) or phenyl, or form, together with the nitrogen atom, a saturated 5-membered or 6-membered heterocyclic ring optionally containing another hetero-atom, their E- and Z-forms and their mixtures, are useful as intermediates for the preparation of 3-thiovinyl cephalosporins useful as antibacterial agents.

  具有通式##STR1##的新型3-乙烯基头孢菌素衍生物，以双环辛-2-烯或双环辛-3-烯形式存在，其中R1为保护基团或具有通式##STR2##的基团，其中R5为氢、烷基、乙烯基或氰甲基，或为保护基团，R6为氢或保护基团，R2为保护基团或酶可去除的基团，或R1为可带有各种取代基的酰基基团，R2表示保护基团，R3和R4相同或不同，表示烷基（可被羟基、烷氧基、氨基、烷基氨基或二烷基氨基取代）或苯基，或与氮原子一起形成含有另一个杂原子的饱和5元或6元杂环环，它们的E型和Z型及其混合物，可作为制备作为抗菌剂有用的3-硫代乙烯基头孢菌素的中介体。
• 3-Vinyl-cephalosporins
  申请人：Rhone-Poulenc Industries

  公开号：US04307230A1

  公开（公告）日：1981-12-22

  Novel 3-vinyl-cephalosporins of the formula ##STR1## in which n is 0 or 1, R.sub.1 is hydrogen, a radical of the formula ##STR2## [in which R.sub.4 is hydrogen or a protective radical and R.sub.5 is hydrogen, alkyl, vinyl or cyanomethyl or is a protective radical], or a protective radical, and R.sub.2 is hydrogen, a protective radical or an enzymatically removable radical, or R.sub.1 is hydrogen or an acyl radical which may carry various substituents and R.sub.2 is hydrogen or a protective radical, and R.sub.3 is a radical of the general formula R'.sub.3 --SO.sub.2 --O-- or R".sub.3 --CO--O--, in which R'.sub.3 is alkyl, trifluoromethyl, trichloromethyl or phenyl which is substituted by a halogen atom or by an alkyl or nitro radical, and R".sub.3 is defined like R'.sub.3 or represents methyl which is substituted by acyl or alkoxycarbonyl, or represents ethyl or propyl substituted in the 2-position by acyl or alkoxycarbonyl. These compounds are useful as intermediates for the preparation of antibiotic 3-thiovinyl-cephalosporins.

  新型3-乙烯基头孢菌素化合物，其通式为##STR1##，其中n为0或1，R1为氢、通式##STR2##的基团[其中R4为氢或保护基团，R5为氢、烷基、乙烯基或氰甲基或为保护基团]，或为保护基团，R2为氢、保护基团或酶可去除的基团，或者R1为氢或可能带有各种取代基的酰基基团，R2为氢或保护基团，R3为一般通式R'3--SO2--O--或R''3--CO--O--的基团，其中R'3为烷基、三氟甲基、三氯甲基或被卤素原子或烷基、硝基取代的苯基，R''3定义同R'3或代表被酰基或烷氧羰基取代的甲基，或代表在2位被酰基或烷氧羰基取代的乙基或丙基。这些化合物作为制备抗生素3-硫代乙烯基头孢菌素的中间体具有应用价值。
• 1,2,4-Triazines
  申请人：Rhone-Poulenc Industries

  公开号：US04347359A1

  公开（公告）日：1982-08-31

  New thiols of the general formula: ##STR1## wherein A represents a 2-hydroxy-1-oxoethan-1-yl-2-ylidene or alkoxycarbonylmethyne radical or a nitrogen atom and R represents various substituted alkyl radicals, and their alkali metal and alkaline earth metal salts are useful as intermediates in the preparation of cephalosporins having anti-bacterial properties.

  通式为：##STR1## 其中A代表2-羟基-1-氧代乙基-1-基-2-亚甲基或烷氧羰基亚甲基基团或氮原子，R代表各种取代烷基基团，它们的碱金属和碱土金属盐在制备具有抗菌性能的头孢菌素中起到中间体的作用。
• Cephalosporin derivatives, and pharmaceutical compositions containing
  申请人：Rhone-Poulenc Sante

  公开号：US04496560A1

  公开（公告）日：1985-01-29

  New cephalosporin derivatives, of the formula: ##STR1## in which R.sub.1 is a heterocyclic, phenyl, p-hydroxyphenyl, phenoxy or dichlorophenylthio radical and R.sub.2 is a hydrogen atom, or R.sub.1 is phenyl or p-hydroxyphenyl and R.sub.2 is an amino radical, R.sub.3 is hydrogen, phenyl, substituted phenyl, alkylthio or substituted amino or a radical of the structure --A--R'.sub.3, which A is --CH.sub.2 --, --NH-- or --NHCO-- and R'.sub.3 is a substituted pyridinio radical, R is a carboxyl radical or a carboxylato radical if R.sub.3 is a --AR'.sub.3 radical and X is a sulphur or oxygen atom, the said alkyl moieties or radicals containing 1 to 4 carbon atoms each in their D, L and D,L forms, where these exist, and their salts are narrow-spectrum anti-bacterial agents which are active against gram-positive bacteria.

  新头孢菌素衍生物的化学式如下：##STR1## 其中R.sub.1是一个杂环、苯基、对羟基苯基、苯氧基或二氯苯硫基基团，R.sub.2是一个氢原子，或者R.sub.1是苯基或对羟基苯基且R.sub.2是氨基基团，R.sub.3是氢、苯基、取代苯基、烷基硫基或取代氨基或结构为--A--R'.sub.3的基团，其中A是--CH.sub.2--、--NH--或--NHCO--，R'.sub.3是取代吡啶基团，R是一个羧基团或者如果R.sub.3是一个--AR'.sub.3基团则是一个羧酸基团，X是硫或氧原子，所述烷基基团或基团在其D、L和D，L形式中每个含有1到4个碳原子，如果存在的话，它们的盐是针对革兰氏阳性细菌活性的窄谱抗菌剂。
• 3-Thiovinylcephalosporins and pharmaceutical compositions
  申请人：Rhone-Poulenc Industries

  公开号：US04415562A1

  公开（公告）日：1983-11-15

  New cephalosporins of the general formula: ##STR1## in which R is alkyl, L-2-amino-2-carboxyethyl, phenyl or various heterocyclic rings, R' is a hydrogen atom or a radical of the general formula: ##STR2## and R.degree. is hydrogen, alkyl, vinyl, cyanomethyl or a carboxyalkyl radical of the general formula: ##STR3## and also their salts, their preparation and the pharmaceutical compositions in which they are present.

  通用公式为：##STR1## 其中 R 是烷基，L-2-氨基-2-羧乙基，苯或各种杂环环；R' 是氢原子或通用公式的基团：##STR2## 而 R.degree. 是氢、烷基、乙烯基、氰甲基或通用公式的羧基烷基基团：##STR3## 以及它们的盐、它们的制备以及它们所在的药物组合物。