丁酸,2-羟基-2-(1-甲氧基乙基)-3-甲基-,[1-(乙酰氧基)-2,3,5,7a-四氢-1H-吡咯嗪-7-基]甲酯,[1S-[1a,7[R*(S*)],7aa]-(9CI) | 26607-98-7
丁酸,2-羟基-2-(1-甲氧基乙基)-3-甲基-,[1-(乙酰氧基)-2,3,5,7a-四氢-1H-吡咯嗪-7-基]甲酯,[1S-[1a,7[R*(S*)],7aa]-(9CI)
Butanoic acid,2-hydroxy-2-(1-methoxyethyl)-3-methyl-,[1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester, [1S-[1a,7[R*(S*)],7aa]]- (9CI)
26607-98-7
C18H29NO6
355.42596
名称和标识符
InChIKey |
TYFHUMUZGWLROC-UHFFFAOYSA-N |
Inchi |
InChI=1S/C18H29NO6/c1-11(2)18(22,12(3)23-5)17(21)24-10-14-6-8-19-9-7-15(16(14)19)25-13(4)20/h6,11-12,15-16,22H,7-10H2,1-5H3 |
SMILES |
CC(OC1CCN2CC=C(COC(C(C(OC)C)(O)C(C)C)=O)C12)=O |
别名信息
- 英文别名 -
- Butanoic acid,2-hydroxy-2-(1-methoxyethyl)-3-methyl-,[1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester, [1S-[1a,7[R*(S*)],7aa]]- (9CI)
- (2S)-2-Hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(1S)-2,3,5,7aβ-tetrahydro-1β-acetoxy-1H-pyrrolizin-7-yl]methyl ester
- Butanoic acid,2-hydroxy-2-(1-methoxyethyl)-3-methyl-,[1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester, [1S-
- 7-Acetylheliotrine
- DTXSID80949448
- HELIOTRINE, 7-ACETATE
- [1-(Acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
- BRN 1504595
- 26607-98-7
- (1-(Acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate (1S-(1alpha,7(R*(S*)),7aalpha))-
- Butanoic acid, 2-hydroxy-2-(1-methoxyethyl)-3-methyl-, (1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (1S-(1alpha,7(R*(S*)),7aalpha))-
- Acetylheliotrine
物化性质
实验特性
PSA |
85.3 |
折射率 |
1.525 |
沸点 |
458.5°C at 760 mmHg |
闪点 |
231.1°C |
密度 |
1.18 |
计算特性
精确分子量 |
355.19957 |
氢键供体数量 |
1 |
氢键受体数量 |
7 |
可旋转化学键数量 |
9 |
同位素质量 |
355.199488 |
重原子数量 |
25 |
复杂度 |
546 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
1 |
不确定原子立构中心数量 |
3 |
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) |
0.7 |
拓扑分子极性表面积 |
85.3 |