tert-butyl N-[4-[(4-methylphenyl)methyl]-3-oxodiazinan-4-yl]carbamate | 336192-79-1

• 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: tert-butyl N-[4-[(4-methylphenyl)methyl]-3-oxodiazinan-4-yl]carbamate
• CAS: 336192-79-1
• 化学式: C₁₇H₂₅N₃O₃
• 分子量: 319.404
• InChiKey: NRLWUVPPESOABE-UHFFFAOYSA-N

物化性质

• 沸点：
  450.4±45.0 °C(Predicted)
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  79.5
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[4-[(4-methylphenyl)methyl]-3-oxodiazinan-4-yl]carbamate 以 1,2-二氯乙烷 为溶剂， 反应 36.0h， 生成 ethyl 6-[(4-methylphenyl)methyl]-2-(4-methylphenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carboxylate
  参考文献：
  名称：

  The synthesis of β-strand mimetic templates via regioselective 1,3-dipolar cycloaddition with vinylsulfone

  摘要：

  We have developed a practical synthetic route to constrained P-strand mimetic templates by regioselective 1,3-dipolar cycloaddition of azomethine imines with vinyl sulfone. A small library of P-strand mimetic templates was generated which include potent and selective inhibitors of serine proteases. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)02229-2
• 作为产物：
  描述：

  tert-butyl N-[5-[(4-methylphenyl)methyl]-6-oxo-1,4-dihydropyridazin-5-yl]carbamate 在 盐酸 、 sodium cyanoborohydride 作用下， 以 甲醇 为溶剂， 生成 tert-butyl N-[4-[(4-methylphenyl)methyl]-3-oxodiazinan-4-yl]carbamate
  参考文献：
  名称：

  The synthesis of β-strand mimetic templates via regioselective 1,3-dipolar cycloaddition with vinylsulfone

  摘要：

  We have developed a practical synthetic route to constrained P-strand mimetic templates by regioselective 1,3-dipolar cycloaddition of azomethine imines with vinyl sulfone. A small library of P-strand mimetic templates was generated which include potent and selective inhibitors of serine proteases. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)02229-2

文献信息

• The Solid-Phase Parallel Synthesis of β-Strand Mimetic Templates via 1,3-Dipolar Cycloaddition with Resin-bound Vinylsulfone
  作者：Nobuhiro Fuchi、Takayuki Doi、Bolong Cao、Michael Kahn、Takashi Takahashi

  DOI：10.1055/s-2002-19783

  日期：——

  A facile synthesis of a conformationally restricted β-strand mimetic library is described. Regioselective 1,3-dipolar cycloaddition with a resin-bound vinylsulfone provides a structurally diverse β-strand templated library. This library includes potent and selective inhibitors of serine proteases.

  描述了构象受限的 β 链模拟库的简便合成。区域选择性 1,3-偶极环加成与树脂结合的乙烯基砜提供了结构多样的 β-链模板库。该文库包括丝氨酸蛋白酶的有效和选择性抑制剂。