Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看
HCID67095498
rac-(2S,3S,4S)-2-(3-chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-1-(4-cyano-benzoyl)-4-(2,2-dimethyl-propyl)-pyrrolidine-3-carbonitrile
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-1-(4-cyanobenzoyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
C30H25Cl2F2N3O552.4 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(C)(C)CC1CN(C(=O)c2ccc(C#N)cc2)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
- InChIKey
- SUBAFJXQKOELMZ-UHFFFAOYSA-N
- 分子式
- C30H25Cl2F2N3O
- 平均分子量
- 552.4 g/mol
- 单同位素质量
- 551.1342741
COMPUTED
结构计算性质
- XLogP
- 7.4
- 极性表面积
- 67.9 Ų
- 氢键供体
- 0
- 氢键受体
- 5
- 可旋转键
- 5
- 重原子
- 38
- 形式电荷
- 0
- 复杂度
- 962
ALIASES
名称与别名
SCHEMBL1614152SUBAFJXQKOELMZ-UHFFFAOYSA-Nrac-(2S,3S,4S)-2-(3-chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-1-(4-cyano-benzoyl)-4-(2,2-dimethyl-propyl)-pyrrolidine-3-carbonitrile
REACTIONS
