1-tert-Butyl-3-[3-(3-tert-butyl-ureido)-propyl]-urea | 64544-74-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 英文名称: 1-tert-Butyl-3-[3-(3-tert-butyl-ureido)-propyl]-urea
• 英文别名: 1-Tert-butyl-3-[3-(tert-butylcarbamoylamino)propyl]urea
• CAS: 64544-74-7
• 化学式: C₁₃H₂₈N₄O₂
• 分子量: 272.391
• InChiKey: WPLMMTPYUIZAMM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  82.3
• 氢给体数：
  4
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-tert-Butyl-3-[3-(3-tert-butyl-ureido)-propyl]-urea 在 溴 、 三乙胺 、 三苯基膦 作用下， 以 甲苯 为溶剂， 反应 12.0h， 生成 dialuminum;tert-butyl-[N-[3-(1-tert-butylazanidylethylideneamino)propyl]-C-methylcarbonimidoyl]azanide;carbanide
  参考文献：
  名称：

  Syntheses and Structures of Bis-Amidinate–Alane Complexes

  摘要：

  Insertion reactions of alpha,omega-bis-carbodiimides (RNCN)(2)X (1-5: R = Et, t-Bu, Ph; X = C3H6, C4H8) with 2 equiv of AlMe3 yielded the dinuclear tethered bis-amidinate-alane complexes [RNC(Me)NAlMe2](2)X (R = Et, X = C4H8 (6); R = t-Bu, X = C3H6 (7), C4H8 (8)). Analogous reactions with 4 equiv of AlMe3 resulted in the coordination of two additional AlMe3 molecules, yielding the tetranuclear bis-amidinate complexes [EtN(AlMe3)C(Me)NAlMe2](2)X (X = C3H6 (9), C4H8 (10)) and [t-BuNC(Me)N(AlMe3)AlMe2](2)X (X = C3H6 (11), C4H8 (12)). In addition, equimolar reactions between (RNCN)(2)X (R = Et, X = C3H6, C4H8; R = Ph, X = C4H8) and 2 equiv of AlMe3 at elevated temperatures occurred with intramolecular cyclization and formation of [EtNC(Me)NC3H6N(AlMe3)CNEt]AlMe2 (13) and [RNC(Me)NC4H8N(AlMe3)CNR]AlMe2 (R = Et (14), Ph (15)). Hydrolysis of 11 gave the protonated free ligand PhNC(Me)NC4H8N(H)CNPh (16) in high yield. 6-6 were characterized by elemental analyses, multinuclear NMR (H-1, C-13) and IR spectroscopy, and single-crystal X-ray diffraction (7, 10-14, 16).

  DOI：

  10.1021/om5002217
• 作为产物：
  描述：

  1,3-丙二胺 、 叔丁基异氰酸酯 反应 2.0h， 以99.2%的产率得到1-tert-Butyl-3-[3-(3-tert-butyl-ureido)-propyl]-urea
  参考文献：
  名称：

  Syntheses and Structures of Bis-Amidinate–Alane Complexes

  摘要：

  Insertion reactions of alpha,omega-bis-carbodiimides (RNCN)(2)X (1-5: R = Et, t-Bu, Ph; X = C3H6, C4H8) with 2 equiv of AlMe3 yielded the dinuclear tethered bis-amidinate-alane complexes [RNC(Me)NAlMe2](2)X (R = Et, X = C4H8 (6); R = t-Bu, X = C3H6 (7), C4H8 (8)). Analogous reactions with 4 equiv of AlMe3 resulted in the coordination of two additional AlMe3 molecules, yielding the tetranuclear bis-amidinate complexes [EtN(AlMe3)C(Me)NAlMe2](2)X (X = C3H6 (9), C4H8 (10)) and [t-BuNC(Me)N(AlMe3)AlMe2](2)X (X = C3H6 (11), C4H8 (12)). In addition, equimolar reactions between (RNCN)(2)X (R = Et, X = C3H6, C4H8; R = Ph, X = C4H8) and 2 equiv of AlMe3 at elevated temperatures occurred with intramolecular cyclization and formation of [EtNC(Me)NC3H6N(AlMe3)CNEt]AlMe2 (13) and [RNC(Me)NC4H8N(AlMe3)CNR]AlMe2 (R = Et (14), Ph (15)). Hydrolysis of 11 gave the protonated free ligand PhNC(Me)NC4H8N(H)CNPh (16) in high yield. 6-6 were characterized by elemental analyses, multinuclear NMR (H-1, C-13) and IR spectroscopy, and single-crystal X-ray diffraction (7, 10-14, 16).

  DOI：

  10.1021/om5002217

文献信息

• PHENYL TETRAHYDROISOQUINOLINE COMPOUND SUBSTITUTED WITH HETEROARYL
  申请人：TAISHO PHARMACEUTICAL CO., LTD

  公开号：US20170210736A1

  公开（公告）日：2017-07-27

  The present invention provides a compound represented by the following formula [1] or a pharmaceutically acceptable salt thereof which has an excellent NHE3 inhibitory effect: [Formula 15] A-Y  [1] wherein A represents a structure represented by the following formula [2]: wherein R 11 and R 12 each represent a halogen atom or the like, R 2 represents C 1-6 alkyl or the like, ring E represents triazole, tetrazole, pyrimidine, or the like, R 31 and R 32 each represent a hydrogen atom, C 1-6 alkyl, C 1-6 alkoxy, or the like, and W represents a single bond, the formula —NH—, the formula —O—, or the formula —CONH—, and Y represents a hydrogen atom or a structure represented by the following formula [3′]:
• US9932331B2
  申请人：——

  公开号：US9932331B2

  公开（公告）日：2018-04-03