(3R)-3-[(2R)-2-Cyclohexyl-2-hydroxy-2-phenylacetoxy]-1-phenethyl-1-azoniabicyclo[2.2.2]octane trifluoroacetate | 440675-42-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (3R)-3-[(2R)-2-Cyclohexyl-2-hydroxy-2-phenylacetoxy]-1-phenethyl-1-azoniabicyclo[2.2.2]octane trifluoroacetate
• 英文别名: [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetate
• CAS: 440675-42-3
• 化学式: C₂F₃O₂*C₂₉H₃₈NO₃
• 分子量: 561.642
• InChiKey: XOPAENPDRMZUQF-NVGAWMMASA-M

计算性质

• 辛醇/水分配系数(LogP)：
  4.15
• 重原子数：
  40
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  86.7
• 氢给体数：
  1
• 氢受体数：
  8

文献信息

• Novel quinuclidine derivatives and medicinal compositions containing the same
  申请人：——

  公开号：US20040072863A1

  公开（公告）日：2004-04-15

  A compound of formula (I), wherein B is a phenyl ring, a 5 to 10 membered heteroaromatic group containing one or more heteroatoms, or a naphthalenyl, 5,6,7,8-tetrahydronaphthalenyl, benzo[1,3]dioxolyl, or biphenyl group; R 1 , R 2 and R 3 each independently represent a hydrogen or halogen atom, or a hydroxy group, a phenyl group, —OR 7 , —SR 7 , —NR 7 R 8 , —NHCOR 7 , —CONR 7 R 8 , —CN, —NO 2 , —COOR 7 or CF 3 group, or a strait or branched, substituted or unsubstituted lower alkyl group, wherein R 7 and R 8 each independently represent a hydrogen atom, a straight or branched lower alkyl group, or together form an alicyclic ring; or R 1 and R 2 together form an aromatic or alicyclic ring or a heterocyclic group. n is an integer from 0 to 4; A represents a group selected from —CH 2 —, —CH═CR 9 —, —CR 9 ═CH—, —CR 9 R 10 —, —CO—, —O—, —S—, —S(O)—, —S(O) 2 — and NR 9 , wherein R 9 and R 10 each independently represent a hydrogen atom, a straight or branched lower alkyl group, or together form an alicyclic ring; m is an integer from 0 to 8, provided that when m=0, A is not —CH 2 —; p is an integer from 1 to 2 and the substitution in the azonia bicyclic ring may be in the 2, 3 or 4 position including all possible configurations of the asymmetric carbons; R 4 represents a group of structure: (Formulae II) wherein R 11 represents a hydrogen or halogen atom, a hydroxy group, an alkoxy group, a nitro group, a cyano group, —CO 2 R 12 or —NR 12 R 13 , wherein R 12 and R 13 are identical or different and are selected from hydrogen and straight or branched lower alkyl groups, or a straight or branched, substituted or unsubstituted lower alkyl group; R 5 represents an alkyl group of 1 to 7 carbon atoms, an alkenyl group containing 2 to 7 carbon atoms, or a group of formula (III) wherein q=1 or 2 and R 11 iss a defined above; R 6 represents a hydrogen atom, a hydroxy group, a methyl group or a —CH 2 OH group; and X − represents a pharmaceutically acceptable anion of a mono or polyvalent acid. 1

  式(I)的化合物，其中B是苯环、含有一个或多个杂原子的5至10元杂芳香族基团，或萘基、5,6,7,8-四氢萘基、苯并[1,3]二氧杂环戊基或联苯基团；R1、R2和R3各自独立地表示氢或卤素原子，或羟基、苯基、—OR7、—SR7、—NR7R8、—NHCOR7、—CONR7R8、—CN、—NO2、—COOR7或CF3基团，或直链或支链、取代或未取代的低级烷基基团，其中R7和R8各自独立地表示氢原子、直链或支链的低级烷基基团，或一起形成脂环族环；或者R1和R2一起形成芳香族或脂环族环或杂环基团。n是0至4的整数；A表示选自—CH2—、—CH═CR9—、—CR9═CH—、—CR9R10—、—CO—、—O—、—S—、—S(O)—、—S(O)2—和NR9的基团，其中R9和R10各自独立地表示氢原子、直链或支链的低级烷基基团，或一起形成脂环族环；m是0至8的整数，条件是当m=0时，A不是— —；p是1至2的整数，并且氮杂双环环上的取代可以在2、3或4位，包括所有可能的不对称碳构型；R4表示具有结构：(式II)的基团，其中R11表示氢或卤素原子、羟基、烷氧基、硝基、氰基、—CO2R12或—NR12R13，其中R12和R13相同或不同，并选自氢和直链或支链的低级烷基基团，或直链或支链、取代或未取代的低级烷基基团；R5表示1至7个碳原子的烷基基团、含有2至7个碳原子的烯基基团，或具有式(III)的基团，其中q=1或2，且R11如上定义；R6表示氢原子、羟基、甲基或— OH基团；X-表示药物上可接受的单或多元酸的阴离子。
• NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME
  申请人：PRAT QUINONES Maria

  公开号：US20100234332A1

  公开（公告）日：2010-09-16

  A compound of formula (I), wherein B is a phenyl ring, a 5 to 10 membered heteroaromatic group containing one or more heteroatoms, or a naphthalenyl. 5,6,7,8-tetrahydronaphthalenyl, benzo[1,3]dioxolyl, or biphenyl group; R 1 , R 2 and R 3 each independently represent a hydrogen or halogen atom, or a hydroxy group, a phenyl group, —OR 7 , —SR 7 , —NR 7 R 8 , —NHCOR 7 , —CONR 7 R 8 , —CN, —NO 2 , —COOR 7 or CF 3 group, or a strait or branched, substituted or unsubstituted lower alkyl group, wherein R 7 and R 8 each independently represent a hydrogen atom, a straight or branched lower alkyl group, or together form an alicyclic ring; or R 1 and R 2 together form an aromatic or alicyclic ring or a heterocyclic group. n is an integer from 0 to 4; A represents a group selected from —CH 2 —, —CH═CR 9 —, —CR 9 ═CH—, —CR 9 R 10 —, —CO—, —O—, —S—, —S(O)—, —S(O) 2 — and NR 9 , wherein R 9 and R 10 each independently represent a hydrogen atom, a straight or branched lower alkyl group, or together form an alicyclic ring; m is an integer from 0 to 8, provided that when m=0, A is not —CH 2 —; p is an integer from 1 to 2 and the substitution in the azonia bicyclic ring may be in the 2, 3 or 4 position including all possible configurations of the asymmetric carbons; R 4 represents a group of structure: (Formulae II) wherein R 11 represents a hydrogen or halogen atom, a hydroxy group, an alkoxy group, a nitro group, a cyano group, —CO 2 R 12 or —NR 12 R 13 , wherein R 12 and R 13 are identical or different and are selected from hydrogen and straight or branched lower alkyl groups, or a straight or branched, substituted or unsubstituted lower alkyl group; R 5 represents an alkyl group of 1 to 7 carbon atoms, an alkenyl group containing 2 to 7 carbon atoms, or a group of formula (III) wherein q=1 or 2 and R 11 is a defined above; R 6 represents a hydrogen atom, a hydroxy group, a methyl group or a —CH 2 OH group; and X − represents a pharmaceutically acceptable anion of a mono or polyvalent acid.

  化合物的公式（I），其中B是苯环，含有一个或多个杂原子的5到10个成员的杂芳族基团，或萘基，5,6,7,8-四氢萘基，苯并[1,3]二噁英基或联苯基；R1，R2和R3各自代表氢或卤素原子，或羟基，苯基，-OR7，-SR7，-NR7R8，-NHCOR7，-CONR7R8，-CN，-NO2，-COOR7或CF3基团，或直链或支链，取代或未取代的较低烷基基团，其中R7和R8各自代表氢原子，直链或支链较低烷基基团，或一起形成脂环；或R1和R2一起形成芳香族或脂环或杂环基团。n为0到4的整数；A表示从-CH2，-CH═CR9，-CR9═CH-，-CR9R10，-CO-，-O-，-S-，-S（O）-，-S（O）2-和NR9中选择的基团，其中R9和R10各自代表氢原子，直链或支链较低烷基基团，或一起形成脂环；m为0到8的整数，前提是当m=0时，A不是- -；p为1到2的整数，并且氮杂双环环中的取代基可以在2、3或4位，包括不对称碳的所有可能构型；R4表示结构的基团：（公式II），其中R11表示氢或卤素原子，羟基，烷氧基，硝基，氰基，-CO2R12或-NR12R13，其中R12和R13相同或不同，并选择自氢和直链或支链较低烷基基团，或直链或支链，取代或未取代的较低烷基基团；R5表示1到7个碳原子的烷基基团，含有2到7个碳原子的烯基基团，或公式（III）中的基团，其中q=1或2且R11如上所述；R6表示氢原子，羟基，甲基或- OH基团；X-表示单价或多价酸的药用可接受的阴离子。
• US7122558B2
  申请人：——

  公开号：US7122558B2

  公开（公告）日：2006-10-17
• US7879874B2
  申请人：——

  公开号：US7879874B2

  公开（公告）日：2011-02-01
• US7893087B2
  申请人：——

  公开号：US7893087B2

  公开（公告）日：2011-02-22