P,P-dimethyl P'-ethyl methylenebisphosphonate P'-dioctylamide

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机膦酸及其衍生物
• 英文名称: P,P-dimethyl P'-ethyl methylenebisphosphonate P'-dioctylamide
• 英文别名: N-[dimethoxyphosphorylmethyl(ethoxy)phosphoryl]-N-octyloctan-1-amine
• 化学式: C₂₁H₄₇NO₅P₂
• 分子量: 455.555
• InChiKey: NKGFOVKRDUMLES-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.68
• 重原子数：
  29.0
• 可旋转键数：
  21.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  65.07
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  二正辛胺 、 alkaline earth salt of/the/ methylsulfuric acid 在 三乙胺 、 lithium diisopropyl amide 作用下， 生成 P,P-dimethyl P'-ethyl methylenebisphosphonate P'-dioctylamide
  参考文献：
  名称：

  Preparation and Identification of Tetraamide Esters of Methylene- and (Dichloromethylene)bisphosphonates.

  摘要：

  The preparation and identification of tetraamide esters of methylenebisphosphonates, (Z(1))(Z(2))P(O)CX2P(O)(Z(3))(Z(4)), where Z(1) = OMe or OEt, Z(2) = OMe, OPri or NEt2, Z(3) = OMe, OEt, OPri or NEt2, Z(4)=NEt2, NBu2, NOct(2) and X=H or Cl have been studied. Compounds were prepared from Z(2)P(O)CH3 and ClP(O)Z(2) species using LDA as the condensation reagent. H-1, C-13, P-31 NMR data are reported including (1)J(CP), (2)J(CP) and (2)J(PP) coupling constants. The fragmentation of some representative compounds was studied in the gas phase.

  DOI：

  10.3891/acta.chem.scand.51-0932

文献信息

• Preparation and Identification of Tetraamide Esters of Methylene- and (Dichloromethylene)bisphosphonates.
  作者：Jouko Vepsäläinen、Pirjo Vainiotalo、Heikki Nupponen、Esko Pohjala、Jose Maria Moreno、Antonio Romerosa、Ward T. Robinson、Björn O. Roos、Claire Vallance、Bryan R. Wood

  DOI：10.3891/acta.chem.scand.51-0932

  日期：——

  The preparation and identification of tetraamide esters of methylenebisphosphonates, (Z(1))(Z(2))P(O)CX2P(O)(Z(3))(Z(4)), where Z(1) = OMe or OEt, Z(2) = OMe, OPri or NEt2, Z(3) = OMe, OEt, OPri or NEt2, Z(4)=NEt2, NBu2, NOct(2) and X=H or Cl have been studied. Compounds were prepared from Z(2)P(O)CH3 and ClP(O)Z(2) species using LDA as the condensation reagent. H-1, C-13, P-31 NMR data are reported including (1)J(CP), (2)J(CP) and (2)J(PP) coupling constants. The fragmentation of some representative compounds was studied in the gas phase.