HRID33073
uspto-grants-2008_09
作为生成物
uspto-grants-2008_09 · 10.6084/m9.figshare.5104873.v1 · US07427613B2
查看条件与参与物HCID131727070
(rac.)-(1R*,5S*)-3-Acetyl-7-{4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl}-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (2-chlorobenzyl)-cyclopropylamide formate salt
(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide;formic acid
C35H36Cl2FN3O6684.6 g/mol
IDENTITY
结构与身份
- 标准 SMILES
- CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cc(F)ccc4Cl)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2.O=CO
- InChIKey
- LYAUEGQESFJNDW-SGXBNLSYSA-N
- 分子式
- C35H36Cl2FN3O6
- 平均分子量
- 684.6 g/mol
- 单同位素质量
- 683.1965194
COMPUTED
结构计算性质
- 极性表面积
- 108 Ų
- 氢键供体
- 2
- 氢键受体
- 8
- 可旋转键
- 10
- 重原子
- 47
- 形式电荷
- 0
- 复杂度
- 1,060
ALIASES
名称与别名
LYAUEGQESFJNDW-SGXBNLSYSA-N(rac.)-(1R*,5S*)-3-Acetyl-7-{4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl}-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (2-chlorobenzyl)-cyclopropylamide formate salt
REACTIONS