![[(1R,5S)-8-甲基-8-氮杂双环[3.2.1]辛烷-3-基] 3-羟基-2-(羟基甲基)-2-苯丙酸酯](https://scimg.chem960.com/cas/0/2515-36-8.png "2515-36-8 [(1R,5S)-8-甲基-8-氮杂双环[3.2.1]辛烷-3-基] 3-羟基-2-(羟基甲基)-2-苯丙酸酯")
| MDL | MFCD03764601 |
| InChIKey | WTQYWNWRJNXDEG-UHFFFAOYSA-N |
| Inchi | 1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3 |
| SMILES | O([H])C1([H])C([H])([H])C2([H])C([H])([H])C([H])(C([H])([H])C1([H])N2C([H])([H])[H])OC(C([H])(C([H])([H])O[H])C1C([H])=C([H])C([H])=C([H])C=1[H])=O |
| LogP | 0.83960 |
| PSA | 70.00000 |
| 沸点 | 474.6±45.0°C at 760 mmHg |
| 颜色与性状 | Powder |
| 密度 | 1.27 |
| 精确分子量 | 305.16270821 g/mol |
| 氢键供体数量 | 2 |
| 氢键受体数量 | 5 |
| 可旋转化学键数量 | 5 |
| 同位素质量 | 305.16270821 g/mol |
| 重原子数量 | 22 |
| 复杂度 | 396 |
| 同位素原子数量 | 0 |
| 确定原子立构中心数量 | 4 |
| 不确定原子立构中心数量 | 1 |
| 确定化学键立构中心数量 | 0 |
| 不确定化学键立构中心数量 | 0 |
| 共价键单元数量 | 1 |
| 疏水参数计算参考值（XlogP） | 0.9 |
| 互变异构体数量 | 无 |
| 表面电荷 | 0 |
| 拓扑分子极性表面积 | 70 |
| 分子量 | 305.4 |
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山莨菪碱的质谱图
