2-(propoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane | 1396842-64-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂螺癸烷衍生物
• 英文名称: 2-(propoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane
• 英文别名: 3-(Propoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane；3-(propoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane
• CAS: 1396842-64-0
• 化学式: C₁₁H₂₁NO₃
• 分子量: 215.293
• InChiKey: FTKNANVFLRIEMT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  39.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-(methylthio)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one 、 2-(propoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane 以 乙醇 为溶剂， 以39%的产率得到8-Nitro-2-[3-(propoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
  参考文献：
  名称：

  Identification of Antitubercular Benzothiazinone Compounds by Ligand-Based Design

  摘要：

  1,3-Benzothiazin-4-ones (BTZs) are a novel class of TB drug candidates with potent activity against M. tuberculosis. An in silico ligand-based model based on structure-activity data from 170 BTZ compounds was used to design a new series. Compounds were tested against a panel of mycobacterial strains and were profiled for cytotoxicity, stability, and antiproliferative effects. Several of the compounds showed improved activity against MDR-TB while retaining low toxicity with higher microsomal, metabolic, and plasma stability.

  DOI：

  10.1021/jm3008882
• 作为产物：
  描述：

  (1Z)-2-吡啶-4-基乙脒 在 三氟甲磺酸三甲基硅酯 、 10% Pd/C 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 0.17h， 生成 2-(propoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane
  参考文献：
  名称：

  Identification of Antitubercular Benzothiazinone Compounds by Ligand-Based Design

  摘要：

  1,3-Benzothiazin-4-ones (BTZs) are a novel class of TB drug candidates with potent activity against M. tuberculosis. An in silico ligand-based model based on structure-activity data from 170 BTZ compounds was used to design a new series. Compounds were tested against a panel of mycobacterial strains and were profiled for cytotoxicity, stability, and antiproliferative effects. Several of the compounds showed improved activity against MDR-TB while retaining low toxicity with higher microsomal, metabolic, and plasma stability.

  DOI：

  10.1021/jm3008882

文献信息

• Identification of Antitubercular Benzothiazinone Compounds by Ligand-Based Design
  作者：Tomislav Karoli、Bernd Becker、Johannes Zuegg、Ute Möllmann、Soumya Ramu、Johnny X. Huang、Matthew A. Cooper

  DOI：10.1021/jm3008882

  日期：2012.9.13

  1,3-Benzothiazin-4-ones (BTZs) are a novel class of TB drug candidates with potent activity against M. tuberculosis. An in silico ligand-based model based on structure-activity data from 170 BTZ compounds was used to design a new series. Compounds were tested against a panel of mycobacterial strains and were profiled for cytotoxicity, stability, and antiproliferative effects. Several of the compounds showed improved activity against MDR-TB while retaining low toxicity with higher microsomal, metabolic, and plasma stability.