(3-(2-fluorophenyl)-8-methyl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-7-yl)(pyrazin-2-yl)methanone | 1312713-66-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: (3-(2-fluorophenyl)-8-methyl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-7-yl)(pyrazin-2-yl)methanone
• 英文别名: [3-(2-Fluorophenyl)-7-methyl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-pyrazin-2-ylmethanone
• CAS: 1312713-66-8
• 化学式: C₁₇H₁₆FN₅O₂
• 分子量: 341.345
• InChiKey: YNLHHRMLHYXQEV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  70.9
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  N'-甲基-2-吡嗪甲酰肼 在 sodium hydride 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 mineral oil 为溶剂， 生成 (3-(2-fluorophenyl)-8-methyl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-7-yl)(pyrazin-2-yl)methanone
  参考文献：
  名称：

  Synthesis of Spiro-Fused Pyrazolidoylisoxazolines

  摘要：

  Routes to structurally unique spiro-fused pyrazolidoylisoxazolines are reported. These methods start with monosubstituted hydrazines or hydrazides and utilize the nitrile oxide 1,3-dipolar cycloaddition reaction to generate the targeted spiro-fused bis-heterocycles. Molecular shape space diversity analyses were performed on these pyrazolidoylisoxazolines showing that manipulation of the appended R groups significantly changes the molecular shape.

  DOI：

  10.1021/jo200924y

文献信息

• Synthesis of Spiro-Fused Pyrazolidoylisoxazolines
  作者：Kathryn G. Guggenheim、Jeffrey D. Butler、Phillip P. Painter、Beth A. Lorsbach、Dean J. Tantillo、Mark J. Kurth

  DOI：10.1021/jo200924y

  日期：2011.7.15

  Routes to structurally unique spiro-fused pyrazolidoylisoxazolines are reported. These methods start with monosubstituted hydrazines or hydrazides and utilize the nitrile oxide 1,3-dipolar cycloaddition reaction to generate the targeted spiro-fused bis-heterocycles. Molecular shape space diversity analyses were performed on these pyrazolidoylisoxazolines showing that manipulation of the appended R groups significantly changes the molecular shape.