2-[[4-(4-Fluorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one | 1268370-18-8

• 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: 2-[[4-(4-Fluorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one
• CAS: 1268370-18-8
• 化学式: C₂₅H₃₀FN₅O₅S
• 分子量: 531.608
• InChiKey: RHUXENUDXWOSGR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  37
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  114
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2-[(4-Bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 caesium carbonate 作用下， 以 乙二醇二甲醚 、 二氯甲烷 、 水 为溶剂， 反应 38.0h， 生成 2-[[4-(4-Fluorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one
  参考文献：
  名称：

  Automated Synthesis of a 184-Member Library of Thiadiazepan-1,1-dioxide-4-ones

  摘要：

  The construction of a 225-member (3 x 5 x 15) library of thiadiazepan-1,1-dioxide-4-ones was performed on a Chemspeed Accelerator (SLT-100) automated parallel synthesis platform, culminating in the successful preparation of 184/225 sultams. Three sultam core scaffolds were prepared based upon the e utilization of an aza-Michael reaction on a multifunctional vinyl sulfonamide linchpin. The library exploits peripheral diversity in the form of a sequential, two-step [3 + 2] Huisgen cycloaddition/Pd-catalyzed Suzuki-Miyaura coupling sequence.

  DOI：

  10.1021/co100060x

文献信息

• Automated Synthesis of a 184-Member Library of Thiadiazepan-1,1-dioxide-4-ones
  作者：Erik Fenster、Toby R. Long、Qin Zang、David Hill、Benjamin Neuenswander、Gerald H. Lushington、Aihua Zhou、Conrad Santini、Paul R. Hanson

  DOI：10.1021/co100060x

  日期：2011.5.9

  The construction of a 225-member (3 x 5 x 15) library of thiadiazepan-1,1-dioxide-4-ones was performed on a Chemspeed Accelerator (SLT-100) automated parallel synthesis platform, culminating in the successful preparation of 184/225 sultams. Three sultam core scaffolds were prepared based upon the e utilization of an aza-Michael reaction on a multifunctional vinyl sulfonamide linchpin. The library exploits peripheral diversity in the form of a sequential, two-step [3 + 2] Huisgen cycloaddition/Pd-catalyzed Suzuki-Miyaura coupling sequence.