uspto-grants-2015_10 · 10.6084/m9.figshare.5104873.v1 · US09169245B2
查看-1-[3-[(2-fluoro-N-[(3R)-quinuclidin-3-yl]oxycarbonyl-anilino)methyl]benzoyl]piperidine-2-carboxylate 分子结构式](/api/mol/76285017/svg/360x280.svg)
HCID76285017
[(1S)-2-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl](2S)-1-[3-[(2-fluoro-N-[(3R)-quinuclidin-3-yl]oxycarbonyl-anilino)methyl]benzoyl]piperidine-2-carboxylate
[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylate
C43H45Cl2FN4O8835.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)[C@@H]2CCCCN2C(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)c2)cc1OC
- InChIKey
- CFKFMXGDEJFCRB-FGECWFTNSA-N
- 分子式
- C43H45Cl2FN4O8
- 平均分子量
- 835.7 g/mol
- 单同位素质量
- 834.259848
COMPUTED
结构计算性质
- XLogP
- 6.8
- 极性表面积
- 123 Ų
- 氢键供体
- 0
- 氢键受体
- 10
- 可旋转键
- 14
- 重原子
- 58
- 形式电荷
- 0
- 复杂度
- 1,370
ALIASES
名称与别名
SCHEMBL15755960CFKFMXGDEJFCRB-FGECWFTNSA-N[(1S)-2-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl](2S)-1-[3-[(2-fluoro-N-[(3R)-quinuclidin-3-yl]oxycarbonyl-anilino)methyl]benzoyl]piperidine-2-carboxylate
REACTIONS
参与反应