Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D
查看![Ethyl 9-isopropoxy-8-methoxy-2-(3-(methylsulfonyloxy)propyl)-1-(thiophen-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate 分子结构式](/api/mol/58124861/svg/360x280.svg)
HCID58124861
Ethyl 9-isopropoxy-8-methoxy-2-(3-(methylsulfonyloxy)propyl)-1-(thiophen-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
ethyl 8-methoxy-2-(3-methylsulfonyloxypropyl)-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
C27H33NO7S2547.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCOC(=O)c1c(CCCOS(C)(=O)=O)c(-c2cccs2)c2n1CCc1cc(OC)c(OC(C)C)cc1-2
- InChIKey
- WIFCWLRTGBTVDS-UHFFFAOYSA-N
- 分子式
- C27H33NO7S2
- 平均分子量
- 547.7 g/mol
- 单同位素质量
- 547.16984474
COMPUTED
结构计算性质
- XLogP
- 5
- 极性表面积
- 130 Ų
- 氢键供体
- 0
- 氢键受体
- 8
- 可旋转键
- 12
- 重原子
- 37
- 形式电荷
- 0
- 复杂度
- 863
ALIASES
名称与别名
SCHEMBL1143310WIFCWLRTGBTVDS-UHFFFAOYSA-Nethyl 9-isopropoxy-8-methoxy-2-(3-(methylsulfonyloxy)propyl)-1-(thiophen-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
REACTIONS
