uspto-grants-2016_03 · 10.6084/m9.figshare.5104873.v1 · US09290472B2
查看![(1aR,7bS)-5-[2-((S)-1-ethylpyrrolidin-3-yloxymethyl)-4-fluorobenzenesulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid 分子结构式](/api/mol/86713273/svg/360x280.svg)
HCID86713273
(1aR,7bS)-5-[2-((S)-1-ethylpyrrolidin-3-yloxymethyl)-4-fluorobenzenesulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
(1aR,7bS)-5-[[4-fluoro-2-[(1S)-1-pyrrolidin-3-yloxypropyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
C24H27FN2O6S490.5 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC[C@H](OC1CCNC1)c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OC[C@@H]1C[C@H]21
- InChIKey
- IUUCQZDKSYJVIK-MNIJPGNFSA-N
- 分子式
- C24H27FN2O6S
- 平均分子量
- 490.5 g/mol
- 单同位素质量
- 490.15738592
COMPUTED
结构计算性质
- XLogP
- 0.9
- 极性表面积
- 122 Ų
- 氢键供体
- 3
- 氢键受体
- 9
- 可旋转键
- 8
- 重原子
- 34
- 形式电荷
- 0
- 复杂度
- 853
ALIASES
名称与别名
SCHEMBL15608025IUUCQZDKSYJVIK-MNIJPGNFSA-N(1aR,7bS)-5-[2-((S)-1-ethylpyrrolidin-3-yloxymethyl)-4-fluorobenzenesulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
REACTIONS
参与反应