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

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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

已同步

极性表面积: 108 Å²
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

共 2 条

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

参与反应

1 条

uspto-grants-2008_09 · 10.6084/m9.figshare.5104873.v1 · US07427613B2

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