HRID1213915
Training data from https://doi.org/10.1039/C8SC04228D (5/10)
作为生成物
Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D
查看条件与参与物HCID72244014
rac-(2R,3S,4R,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid [4-(2-dimethylamino-acetyl)-phenyl]-amide
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[4-[2-(dimethylamino)acetyl]phenyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
C33H34Cl2F2N4O2627.5 g/mol
IDENTITY
结构与身份
- 标准 SMILES
- CN(C)CC(=O)c1ccc(NC(=O)C2NC(CC(C)(C)C)C(C#N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)cc1
- InChIKey
- GKTIONBCZGDMHH-UHFFFAOYSA-N
- 分子式
- C33H34Cl2F2N4O2
- 平均分子量
- 627.5 g/mol
- 单同位素质量
- 626.2026881
COMPUTED
结构计算性质
- XLogP
- 6.8
- 极性表面积
- 85.2 Ų
- 氢键供体
- 2
- 氢键受体
- 7
- 可旋转键
- 9
- 重原子
- 43
- 形式电荷
- 0
- 复杂度
- 1,040
ALIASES
名称与别名
GKTIONBCZGDMHH-UHFFFAOYSA-Nrac-(2R,3S,4R,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid [4-(2-dimethylamino-acetyl)-phenyl]-amide
REACTIONS
参与反应
HRID1807090
uspto-grants-2013_01
作为生成物
uspto-grants-2013_01 · 10.6084/m9.figshare.5104873.v1 · US08354444B2
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