(1S,2S,4S,5R)-2-((R)-Hydroxy(quinolin-4-yl)methyl)-1-(4-(trifluoromethyl)benzyl)-5-vinylquinuclidin-1-ium bromide
(1S,2S,4S,5R)-2-((R)-Hydroxy(quinolin-4-yl)methyl)-1-(4-(trifluoromethyl)benzyl)-5-vinylquinuclidin-1-ium bromide · CAS 101311-12-0
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (1S,2S,4S,5R)-2-((R)-Hydroxy(quinolin-4-yl)methyl)-1-(4-(trifluoromethyl)benzyl)-5-vinylquinuclidin-1-ium bromide
- CAS
- 101311-12-0
- CID
- 14142308
- IUPAC 名称
- (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (1S,2S,4S,5R)-2-((R)-Hydroxy(quinolin-4-yl)methyl)-1-(4-(trifluoromethyl)benzyl)-5-vinylquinuclidin-1-ium bromide
- CAS
- 101311-12-0
- CID
- 14142308
- IUPAC 名称
- (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
分子属性
- 分子式
- C27H28BrF3N2O
- 分子量
- 533.4 g/mol
- 精确质量
- 532.13371 Da
- 单同位素质量
- 532.13371 Da
- XLogP
- 暂无
- 极性表面积
- 33.1 Ų
- 氢键供体
- 1
- 氢键受体
- 6
- 可旋转键
- 5
- 重原子数
- 34
- 净电荷
- 0
- 结构复杂度
- 691
结构标识
- InChIKey
- LOCWWLLFHKDFLF-DBFYQPEVSA-M
- SMILES
- C=C[C@H]1C[N@@+]2(CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O)CC5=CC=C(C=C5)C(F)(F)F.[Br-]
- InChI
- InChI=1S/C27H28F3N2O.BrH/c1-2-19-17-32(16-18-7-9-21(10-8-18)27(28,29)30)14-12-20(19)15-25(32)26(33)23-11-13-31-24-6-4-3-5-22(23)24;/h2-11,13,19-20,25-26,33H,1,12,14-17H2;1H/q+1;/p-1/t19-,20-,25-,26+,32+;/m0./s1