Benzoic acid,4-methyl-, 1,2,3,3-tetramethyl-2-azabicyclo[2.2.2]oct-5-yl ester, (1a,4a,5a)- (9CI) | 75479-61-7
Benzoic acid,4-methyl-, 1,2,3,3-tetramethyl-2-azabicyclo[2.2.2]oct-5-yl ester, (1a,4a,5a)- (9CI)
75479-61-7
C19H27NO2
301.42318
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:Benzoic acid,4-methyl-, 1,2,3,3-tetramethyl-2-azabicyclo[2.2.2]oct-5-yl ester, (1a,4a,5a)- (9CI)结构式
名称和标识符
InChIKey |
PJFNJQYJAJKSRY-MDZRGWNJSA-N |
Inchi |
InChI=1S/C19H27NO2/c1-13-6-8-14(9-7-13)17(21)22-16-12-19(4)11-10-15(16)18(2,3)20(19)5/h6-9,15-16H,10-12H2,1-5H3/t15-,16-,19+/m1/s1 |
SMILES |
CC1=CC=C(C=C1)C(=O)OC2CC3(CCC2C(N3C)(C)C)C |
别名信息
- 英文别名 -
- Benzoic acid,4-methyl-, 1,2,3,3-tetramethyl-2-azabicyclo[2.2.2]oct-5-yl ester, (1a,4a,5a)- (9CI)
- [(1S,4S,6R)-2,2,3,4-tetramethyl-3-azabicyclo[2.2.2]octan-6-yl] 4-methylbenzoate
- 1,2,3,3-Tetramethyl-2-azabicyclo(2.2.2)octan-5-trans-ol p-methylbenzoa te
- 1,2,3,3-Tetramethyl-2-azabicyclo[2.2.2]octan-5-yl 4-methylbenzoate
- Benzoic acid, 4-methyl-, 1,2,3,3-tetramethyl-2-azabicyclo(2.2.2)oct-5-yl ester, (1-alpha,4-alpha,5-alpha)-
- 1,2,3,3-Tetramethyl-2-azabicyclo(2.2.2)octan-5-trans-ol p-methylbenzoate
- 75479-61-7
- DTXSID00996934
物化性质
实验特性
折射率 |
1.553 |
沸点 |
375.2°C at 760 mmHg |
闪点 |
115°C |
密度 |
1.08 |
计算特性
精确分子量 |
301.204179 |
氢键供体数量 |
0 |
氢键受体数量 |
3 |
可旋转化学键数量 |
3 |
同位素质量 |
301.204179 |
重原子数量 |
22 |
复杂度 |
439 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
3 |
不确定原子立构中心数量 |
0 |
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) |
4 |
互变异构体数量 |
3 |
表面电荷 |
0 |
拓扑分子极性表面积 |
29.5 |