2-(2-hydroxy-2,2-diphosphonoethyl)-1,1-dimethylpiperidinium iodide salt | 153692-16-1

• 英文名称: 2-(2-hydroxy-2,2-diphosphonoethyl)-1,1-dimethylpiperidinium iodide salt
• 英文别名: [2-(1,1-Dimethylpiperidin-1-ium-2-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid;iodide
• CAS: 153692-16-1
• 化学式: C₉H₂₂NO₇P₂*I
• 分子量: 445.128
• InChiKey: AEIWWIQBLCVIDH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.99
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  135
• 氢给体数：
  5
• 氢受体数：
  8

文献信息

• Quaternary nitrogen-containing phosphonate compounds for treating abnormal calcium and phosphate metabolism as well as dental calculus and plaque
  申请人：Procter & Gamble Pharmaceuticals, Inc.

  公开号：EP0849272A1

  公开（公告）日：1998-06-24

  1. Quaternary nitrogen-containing phosphonates which are useful in treating or prevening disorders of abnormal calcium and phosphate metabolism and the pharmaceutically-acceptable salts and esters thereof, characterised in that they have the general structure: wherein m and n are integers from 0 to 10; m + n is from 0 to 10; (a) Q is a covalent bond or a moiety selected from O, S, NR1; (b) Y is N+(R8)2 or C(R1)2, and when Y is C(R1)2, at least one R2 must be N+(R8)3; (c) Z is a five-membered saturated, unsaturated, or aromatic, monocyclic carbocycle or heterocycle containing one heteroatom, wherein the heteroatom is nitrogen, (d) R is COOH, SO3H,PO3H2 or P(O)(OH)R4, wherein R4 is alkyl of 1-8 carbon atoms, preferably PO3H2; (e) each R1 is selected from SR6; R9SR6; hydrogen, hydroxy; C1-C8 alkyl; -OR3; -CO2R3; -O2CR3; -NR32; -N(R3)C(O)R3, -C(O)N(R3)2; halogen; -C(O)R3; arylalkyl; nitro; aryl, and combinations thereof, preferably SR6, R9SR6, hydrogen, C1-C8 alkyl, - NR3 2 or CO2R3; (f) each R2 is one or more substituents on the Z moiety independently selected from N+(R8)3; SR6; R9SR6; hydrogen; C1-C8 alkyl; -OR3; -CO2R3; -O2CR3; -NR32;-N(R3)C(O)R3; -C(O)N(R3)2; halogen; hydroxy; -C(O)R3; arylalkyl; nitro; aryl, preferably N+(R8)3, SR6, R9SR6, hydrogen, C1-C8 alkyl; -NR3 2, -OR3, -CO2R3; (g) each R1 is independently selected from hydrogen, alkyl having from 1-8 carbon atoms, and R9SR6, preferably hydrogen, R9SR6 or C1-C8 alkyl. (h) R1 is selected from hydrogen; halogen; SR6; R9SR6, amino; hydroxy; and C1-C8 alkyl, preferably hydrogen, SR6; R9SR6; (i) each R6 is independently selected from H; -C(O)R7;-C(S)R7; -C(O)NR72; -C(S)N(R7)2; -C(S)OR7; -C(O)OR7; wherein R7 is hydrogen or C1-C8 alkyl, preferably hydrogen, -C(O)R7, -C(S)R7; (j ) each R8 is independently selected from nil, alkyl having 1-35 carbon atoms, phenyl, benzyl, or R9 SR6; preferably alkyl having 1-35 carbon atoms; (k) R9 is C1-C8 alkyl.

  1.有助于治疗或预防钙和磷酸盐代谢异常紊乱的含季氮的膦酸盐及其药学上可接受的盐和酯，其特征在于它们具有一般结构： 其中 m 和 n 为 0 至 10 的整数；m + n 为 0 至 10； (a) Q 是共价键或选自 O、S、NR1 的分子； (b) Y 是 N+(R8)2 或 C(R1)2，当 Y 是 C(R1)2 时，至少一个 R2 必须是 N+(R8)3； (c) Z 是含有一个杂原子的五元饱和、不饱和或芳香单环碳环或杂环，其中杂原子为氮、 (d) R 是 COOH、SO3H、PO3H2 或 P(O)(OH)R4，其中 R4 是 1-8 个碳原子的烷基，最好是 PO3H2； (e) 每个 R1 选自 SR6、R9SR6、氢、羟基、C1-C8 烷基、-OR3、-CO2R3、-O2CR3、-NR32、-N(R3)C(O)R3、-C(O)N(R3)2、卤素、-C(O)R3、芳烷基、硝基、芳基及其组合，优选 SR6、R9SR6、氢、C1-C8 烷基、-NR3 2 或 CO2R3； (f) 每个 R2 是 Z 分子上的一个或多个取代基，独立选自 N+(R8)3；SR6；R9SR6；氢；C1-C8 烷基；-OR3；-CO2R3；-O2CR3；-NR32；-N(R3)C(O)R3；-C(O)N(R3)2；卤素；羟基；-C(O)R3；芳烷基；硝基；芳基，优选 N+(R8)3、SR6、R9SR6、氢、C1-C8 烷基；-NR3 2、-OR3、-CO2R3； (g) 每个 R1 独立地选自氢、具有 1-8 个碳原子的烷基和 R9SR6，优选氢、R9SR6 或 C1-C8 烷基。 (h) R1 选自氢、卤素、SR6、R9SR6、氨基、羟基和 C1-C8 烷基，优选氢、SR6、R9SR6； (i) 每个 R6 独立选自 H；-C(O)R7；-C(S)R7；-C(O)NR72；-C(S)N(R7)2；-C(S)OR7；-C(O)OR7；其中 R7 是氢或 C1-C8 烷基，优选氢、-C(O)R7、-C(S)R7； (j) 每个 R8 独立选自零、具有 1-35 个碳原子的烷基、苯基、苄基或 R9 SR6；优选具有 1-35 个碳原子的烷基； (k) R9 是 C1-C8 烷基。
• QUATERNARY NITROGEN-CONTAINING PHOSPHONATE COMPOUNDS FOR TREATING ABNORMAL CALCIUM AND PHOSPHATE METABOLISM AS WELL AS DENTAL CALCULUS AND PLAQUE
  申请人：PROCTER & GAMBLE PHARMACEUTICALS, INC.

  公开号：EP0646119B1

  公开（公告）日：1998-07-15
• USE OF PHOSPHONATES FOR THE TREATMENT OF OSTEOPOROSIS
  申请人：PROCTER & GAMBLE PHARMACEUTICALS, INC.

  公开号：EP0648120A1

  公开（公告）日：1995-04-19
• COMPOSITIONS FOR THE TREATMENT OF ARTHRITIS CONTAINING PHOSPHONATES AND NSAIDS
  申请人：PROCTER & GAMBLE PHARMACEUTICALS, INC.

  公开号：EP0650361A1

  公开（公告）日：1995-05-03
• US5391743A
  申请人：——

  公开号：US5391743A

  公开（公告）日：1995-02-21