(1S,5R)-2-[N-(4-{[(2-[(tert-butoxy)carbonylamino]ethyl)amino]-carbonylamino}phenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid | 1160249-19-3

• 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: (1S,5R)-2-[N-(4-{[(2-[(tert-butoxy)carbonylamino]ethyl)amino]-carbonylamino}phenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
• 英文别名: (1S,5R)-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]phenyl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
• CAS: 1160249-19-3
• 化学式: C₂₀H₂₈N₆O₈S
• 分子量: 512.544
• InChiKey: YOHKTIHOPUWJKU-CABCVRRESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  35
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  195
• 氢给体数：
  5
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  (1S,5R)-2-[N-(4-{[(2-[(tert-butoxy)carbonylamino]ethyl)amino]-carbonylamino}phenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid 在 甲酸 作用下， 反应 1.0h， 生成 BAL29880
  参考文献：
  名称：

  [EN] PROCESS FOR THE PREPARATION OF 2-(PRIMARY/SECONDARY AMINO)HYDROCARBYL)- CARBAMOYL-7-OXO-2,6-DIAZA-BICYCLO[3.2.0.]HEPTANE-6-SULFONIC ACID DERIVATIVES
  [FR] PROCÉDÉ DE PRÉPARATION DE DÉRIVÉS D'ACIDE 2-((AMINO PRIMAIRE/SECONDAIRE)HYDROCARBYL) CARBAMOYL-7-OXO-2,6-DIAZABICYCLO[3.2.0.]HEPTANE-6-SULFONIQUE

  摘要：

  公开号：

  WO2009071638A3
• 作为产物：
  描述：

  ({2-[(tert-butoxy)carbonylamino]ethyl}amino)-N-{4-[(2,5-dioxoazolidinyloxy)carbonylamino]-phenyl}carboxamide 、 (1S,5R)-7-oxo-2,6-diazabicyclo<3.2.0>heptane-6-sulfonic acid 在 碳酸氢钠 作用下， 以 二甲基亚砜 为溶剂， 反应 25.0h， 生成 (1S,5R)-2-[N-(4-{[(2-[(tert-butoxy)carbonylamino]ethyl)amino]-carbonylamino}phenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
  参考文献：
  名称：

  [EN] PROCESS FOR THE PREPARATION OF 2-(PRIMARY/SECONDARY AMINO)HYDROCARBYL)- CARBAMOYL-7-OXO-2,6-DIAZA-BICYCLO[3.2.0.]HEPTANE-6-SULFONIC ACID DERIVATIVES
  [FR] PROCÉDÉ DE PRÉPARATION DE DÉRIVÉS D'ACIDE 2-((AMINO PRIMAIRE/SECONDAIRE)HYDROCARBYL) CARBAMOYL-7-OXO-2,6-DIAZABICYCLO[3.2.0.]HEPTANE-6-SULFONIQUE

  摘要：

  公开号：

  WO2009071638A3

文献信息

• Process for the preparation of 2-(primary/secondary amino)hydrocarbyl)-carbamoyl-7-oxo-2,6-diaza-bicyclo [3.2.0.]heptane-6-sulfonic acid derivatives
  申请人：Desarbe Eric

  公开号：US20100305315A1

  公开（公告）日：2010-12-02

  A process for the production of a compound of formula (I) wherein A LINKER B represents a linker moiety of formula (V): A [G1-G2*-G3] B ; wherein A and B indicate the orientation of the group of formula (V) in formula (I); G1, G2 and G3 have specific meanings described herein and may be present or absent, with the proviso that at least one of G1 or G3 is present; which linker group may furthermore optionally contain one or more groups of formula (VI); and/or other substituents; and R1 represents hydrogen or a C 1 -C 4 -alkyl group; R2 represents hydrogen or a C 1 -C 4 -alkyl group; R3 independently at each occurrence, represents hydrogen or a C 1 -C 4 -alkyl group; x is 0 or 1; y is 0 or 1; z independently at each occurrence, is 0 or 1; and (—) represents a single bond between a primary, secondary or tertiary carbon atom of the moiety A LINKER B and the adjacent nitrogen atom; in which process (A) a compound of formula (II) is reacted with a compound of formula (III) wherein Pr represents an amino protecting group selected from t-butyloxy carbonyl (t-Boc), 1-methyl-1-(4-biphenylyl)ethyloxy carbonyl (Bpoc), 1-(1-adamantyl)-1-methylethyloxy carbonyl (Adpoc), 1-(3,5-di-t-butylphenyl)-1-methylethyloxy carbonyl (t-Bumeoc), 1-adamantyloxy carbonyl (Adoc), p-methoxybenzyloxy carbonyl (Moz), o,p-dimethoxybenzyloxy carbonyl, A LINKER B has the same meaning as in formula (I) with the exception that one or more of the optional groups of formula (VII) may be replaced by a group of formula (VII) and R1; R2; R3; x; y; z and (—), at each occurrence, have the same meaning as in formula (I) and Pr is as defined above; in a dipolar aprotic solvent in the presence of a base to obtain a compound of formula (IV) wherein Pr; A LINKER B ; R1; R2; R3; x; y; z; and (—), at each occurrence, have the same meaning as in formula (III); which compound is then (B) deprotected by reaction with formic acid or a mixture of formic acid or acetic acid with hydrochloric acid or hydrobromic acid, to give the compound of formula (I) as well as the compounds of the aforementioned formula (IV).
• [EN] PROCESS FOR THE PREPARATION OF 2-(PRIMARY/SECONDARY AMINO)HYDROCARBYL)- CARBAMOYL-7-OXO-2,6-DIAZA-BICYCLO[3.2.0.]HEPTANE-6-SULFONIC ACID DERIVATIVES<br/>[FR] PROCÉDÉ DE PRÉPARATION DE DÉRIVÉS D'ACIDE 2-((AMINO PRIMAIRE/SECONDAIRE)HYDROCARBYL) CARBAMOYL-7-OXO-2,6-DIAZABICYCLO[3.2.0.]HEPTANE-6-SULFONIQUE
  申请人：BASILEA PHARMACEUTICA AG

  公开号：WO2009071638A3

  公开（公告）日：2012-08-02