Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
查看![Ethyl 6-hydroxy-6-(5-phenyl-3-pyridinyl)-3-azabicyclo[3.2.1]octane-3-carboxylate 分子结构式](/api/mol/57486356/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CCOC(=O)N1CC2CC(C1)C(O)(c1cncc(-c3ccccc3)c1)C2
- InChIKey
- ASIYQBGIWINFEZ-UHFFFAOYSA-N
- 分子式
- C21H24N2O3
- 平均分子量
- 352.4 g/mol
- 单同位素质量
- 352.17869263
COMPUTED
结构计算性质
- XLogP
- 2.5
- 极性表面积
- 62.7 Ų
- 氢键供体
- 1
- 氢键受体
- 4
- 可旋转键
- 4
- 重原子
- 26
- 形式电荷
- 0
- 复杂度
- 507
ALIASES
名称与别名
SCHEMBL2079782ASIYQBGIWINFEZ-UHFFFAOYSA-NEthyl 6-hydroxy-6-(5-phenyl-3-pyridinyl)-3-azabicyclo[3.2.1]octane-3-carboxylate
REACTIONS
