uspto-grants-2013_09 · 10.6084/m9.figshare.5104873.v1 · US08536197B2
查看![Ethyl trans(+/-)-2-[3-(butylamino)-4-{[(4-chloro-5-ethyl-1H-imidazol-2-yl)carbonyl]amino}piperidin-1-yl]-1,3-benzothiazole-7-carboxylate 分子结构式](/api/mol/86648546/svg/360x280.svg)
HCID86648546
Ethyl trans(+/-)-2-[3-(butylamino)-4-{[(4-chloro-5-ethyl-1H-imidazol-2-yl)carbonyl]amino}piperidin-1-yl]-1,3-benzothiazole-7-carboxylate
ethyl 2-[(3R,4R)-3-(butylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-1,3-benzothiazole-7-carboxylate
C25H33ClN6O3S533.1 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCCCN[C@@H]1CN(c2nc3cccc(C(=O)OCC)c3s2)CC[C@H]1NC(=O)c1nc(Cl)c(CC)[nH]1
- InChIKey
- IWHBHSJNBJTSIX-IEBWSBKVSA-N
- 分子式
- C25H33ClN6O3S
- 平均分子量
- 533.1 g/mol
- 单同位素质量
- 532.2023378
COMPUTED
结构计算性质
- XLogP
- 5.4
- 极性表面积
- 140 Ų
- 氢键供体
- 3
- 氢键受体
- 8
- 可旋转键
- 11
- 重原子
- 36
- 形式电荷
- 0
- 复杂度
- 751
ALIASES
名称与别名
IWHBHSJNBJTSIX-IEBWSBKVSA-NEthyl trans(+/-)-2-[3-(butylamino)-4-{[(4-chloro-5-ethyl-1H-imidazol-2-yl)carbonyl]amino}piperidin-1-yl]-1,3-benzothiazole-7-carboxylate
REACTIONS
参与反应
uspto-grants-2015_01 · 10.6084/m9.figshare.5104873.v1 · US08927588B2
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