(2-isopropyl-4-methylenepyrazolidin-1-yl)(pyridin-3-yl)methanone | 1312713-71-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: (2-isopropyl-4-methylenepyrazolidin-1-yl)(pyridin-3-yl)methanone
• 英文别名: (4-Methylidene-2-propan-2-ylpyrazolidin-1-yl)-pyridin-3-ylmethanone
• CAS: 1312713-71-5
• 化学式: C₁₃H₁₇N₃O
• 分子量: 231.297
• InChiKey: ISCHJKXJIHYLRG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  36.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (2-isopropyl-4-methylenepyrazolidin-1-yl)(pyridin-3-yl)methanone 、 2-methoxybenzohydroximoyl chloride 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以64%的产率得到(8-isopropyl-3-(2-methoxyphenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-7-yl)(pyridin-3-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
• 作为产物：
  描述：

  3-氯-2-氯甲基丙烯 、 N'-丙-2-基吡啶-3-甲酰肼 在 sodium hydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 以56%的产率得到(2-isopropyl-4-methylenepyrazolidin-1-yl)(pyridin-3-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.