4,8-dioxo-2,10-dimethyl-3,6,9-triazaundecane | 705967-94-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 4,8-dioxo-2,10-dimethyl-3,6,9-triazaundecane
• 英文别名: N-(Propan-2-yl)-2-({[(propan-2-yl)carbamoyl]methyl}amino)acetamide；2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-propan-2-ylacetamide
• CAS: 705967-94-8
• 化学式: C₁₀H₂₁N₃O₂
• mdl: MFCD13682256
• 分子量: 215.296
• InChiKey: GBTZBFQJMKVBLA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  70.2
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  亚氨基二乙酸二甲酯 、 异丙胺 在 氰化钠 作用下， 反应 504000.0h， 以100%的产率得到4,8-dioxo-2,10-dimethyl-3,6,9-triazaundecane
  参考文献：
  名称：

  Speciation of the new ligand di-isopropyliminodiacetoamide with Cu(II) using computational processing and graphical methods

  摘要：

  The importance assigned to chelating agents in diverse areas has impelled studies concerning their development as related to metal ions representing a biological concern. The synthesis of di-isopropyliminodiacetoamide (D) is presented in this work. The acidity constant obtained for D was pK(a) = 5.79 +/- 0.04 with the aid of program SUPERQUAD. The equilibrium constants for D with Cu(II) were obtained with the aid of program SQUAD for CuD2+ and CuD22+ species giving log beta(1) = 4.795 +/- 0.002 and log beta(2) = 8.374 +/- 0.004, respectively. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/s1386-1425(03)00339-1

文献信息

• COMPOUND WITH ANTICANCER ACTIVITY
  申请人：KYOWA KIRIN CO., LTD.

  公开号：US20210024540A1

  公开（公告）日：2021-01-28

  A compound having anticancer activity, or a pharmaceutically acceptable salt thereof is provided. Used is a compound represented by the following formula (I) or a pharmaceutically acceptable salt thereof: (wherein, L 1 and L 2 are the same or different and each represents a group represented by one formula selected from the group consisting of formulas (A) to (F), and S represents a group represented by one formula selected from the group consisting of formulas (S1) to (S18)).

  提供具有抗癌活性的化合物，或其药用可接受的盐。所使用的化合物表示为以下式（I）或其药用可接受的盐： （其中，L1和L2相同或不同，每个代表从(A)到(F)式组成的一种式子所代表的基团，S代表从(S1)到(S18)式组成的一种式子所代表的基团）。
• Speciation of the new ligand di-isopropyliminodiacetoamide with Cu(II) using computational processing and graphical methods
  作者：Margarita Bernabé-Pineda、Marı́a Teresa Ramı́rez-Silva、Rafael Tapia-Benavides、Alberto Rojas-Hernández

  DOI：10.1016/s1386-1425(03)00339-1

  日期：2004.4

  The importance assigned to chelating agents in diverse areas has impelled studies concerning their development as related to metal ions representing a biological concern. The synthesis of di-isopropyliminodiacetoamide (D) is presented in this work. The acidity constant obtained for D was pK(a) = 5.79 +/- 0.04 with the aid of program SUPERQUAD. The equilibrium constants for D with Cu(II) were obtained with the aid of program SQUAD for CuD2+ and CuD22+ species giving log beta(1) = 4.795 +/- 0.002 and log beta(2) = 8.374 +/- 0.004, respectively. (C) 2003 Elsevier B.V. All rights reserved.