1,4-dioxa-8-azaspiro-N-2-mercaptoethylene-[4,5]-decane | 205698-43-7

• 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: 1,4-dioxa-8-azaspiro-N-2-mercaptoethylene-[4,5]-decane
• 英文别名: 2-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)ethanethiol
• CAS: 205698-43-7
• 化学式: C₉H₁₇NO₂S
• 分子量: 203.305
• InChiKey: NAKJOMDTANQHMC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  22.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  trans-[ReOCl3(PPh3)2] 、 1,4-dioxa-8-azaspiro-N-2-mercaptoethylene-[4,5]-decane 、 2-[(2-mercaptoethyl)propylamino]ethanethiol 在 NaCH₃COO 作用下， 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Neutral ‘3 + 1’ mixed-ligand oxorhenium(V) complexes with tridentate [S,N,S] chelates and aminoalkanethiols: synthesis, characterization and structure determination ‡

  摘要：

  �3+1�氧铼(V)络合物[ReO(SN(R�2)S)(SR)]（R�2=Me、Et、Pr或Bu；SR=氨基烷硫醇盐）通过反式三氯单氧代-双(三苯基膦)铼(V)与HSN(R-)SH和RSH的混合物在碱性甲醇溶液中的配体交换合成。通过柱色谱法纯化络合物，并通过元素分析、质谱和红外光谱进行表征，并通过 1 H NMR 光谱对选定的化合物进行表征。这些配合物的结构已通过 X 射线衍射分析确定，并揭示了配位几何形状从方锥体到三角双锥体的变化，具体取决于螯合 (SN(R−)S) 部分。发现烷基(R-2)与氧铼基团排列成-syn-。

  DOI：

  10.1039/b001600o

文献信息

• A mixed-ligand P,S,N-cis-dioxorhenium(V) complex by ligand exchange reactions on trans-monooxo-trichlorobis(triphenylphosphine)rhenium(V): formation and structural studies
  作者：Matthias Friebe、Ruediger Jankowsky、Hartmut Spies、Wilhelm Seichter、Minas Papadopoulos、Efstratios Chiotellis、Bernd Johannsen

  DOI：10.1016/s0277-5387(98)00169-7

  日期：1998.10

  In the course of our efforts to synthesize rhenium(V) complexes for potential use in nuclear medicine, tridentate dithiolate ligands were combined with (dialkylamine) ethylene thiols [HS-(CH2)(2)-NR'(2)] (R' = alkyl, alkoxy) to form amine group bearing mixed-ligand complexes [ReO(SNS)(S)]. The reaction of HS-CH2-CH2-N-(CH2-CH2 N(C2H5)(2))CH2-CH2-SH (N,N-bis(2-mercaptoethyl)-N',N'-diethylethylenediamine, 2, as a trischelating ligand and 1,4-dioxa-8-azaspiro-N-2-mercaptoethylene[4,5]-decane, 3, with the neutral Re(V) complex [ReOCl3(PPh3)(2)], 1, yields, in addition to the expected square-pyramidal "3+1" compound (1,4-dioxa-8-azaspiro-N-2-thiolatoethylene-[4,5]-decane)N,N-bis(2-mercaptoethyl)(N',N' di-ethyl-ethylenediamine)oxorhenium(V), 4, the new five-coordinated complex [1,4-dioxa-8-azaspiro-N-2-mercaptoethylene-[4,5]-decane(triphenylphosphinato)dioxorhenium(V)], 5. Being the only product in the absence of the tridentate component, 5 has a trigonal-bipyramidal structure, where the coordination sphere is formed by two xo groups in an uncommon cia-arrangement, S and N from the aminothiolate and by the phosphorus atom from the phosphine group originating from the precursor molecule. The structure was verified by mass, H-1 NMR, IR spectroscopy as well as by XRD. In addition, extended x-ray absorption spectroscopy (EXAFS) was applied to both the precursor and the resulting compound 5 to compare the complex structures in the solid and the soluted state. Experiments with O-18 labelled water added to the reaction mixture led to O-18 in the dioxo core, showing that water is the origin of the additional oxo group. (C) 1998 Elsevier Science Ltd. All rights reserved. (C) 1998 Elsevier Science Ltd. All rights reserved.