5-[2-cyclopropyl-1-(3-fluorophenyl)-2-oxoethyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate hydrochloride

• ChemBase编号: 169254
• 分子式: C20H21ClFNO3S
• 平均质量: 409.9020432
• 单一同位素质量: 409.09147044
• SMILES: Cl.c1cc(cc(c1)C(N1CCc2c(C1)cc(s2)OC(=O)C)C(=O)C1CC1)F
• Canonical SMILES: CC(=O)Oc1sc2c(c1)CN(CC2)C(C(=O)C1CC1)c1cccc(c1)F.Cl
• InChI: InChI=1S/C20H20FNO3S.ClH/c1-12(23)25-18-10-15-11-22(8-7-17(15)26-18)19(20(24)13-5-6-13)14-3-2-4-16(21)9-14;/h2-4,9-10,13,19H,5-8,11H2,1H3;1H
• InChIKey: JMTYHLAGGLCFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-cyclopropyl-1-(3-fluorophenyl)-2-oxoethyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate hydrochloride
• IUPAC传统名: 5-[2-cyclopropyl-1-(3-fluorophenyl)-2-oxoethyl]-4H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate hydrochloride
• 别名: 2-[1-[2-Cyclopropyl-1-(3-fluorophenyl)-2-oxoethyl]-4-mercapto-3-piperidinylidene]acetic Acid Hydrochloride; m-Fluoroprasugrel Hydrochloride; 2-[2-(Acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(3-fluorophenyl)ethanone Hydrochloride; m-Fluoro Prasugrel Hydrochloride

登记号

• PubChem SID: 162263386
• PubChem CID: 71316876

理论计算性质

• Acid pKa: 15.329228
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9307685
• LogD (pH = 7.4): 4.2997265
• Log P: 4.3072057
• 摩尔折射率: 96.8121 cm^3
• 极化性: 37.506756 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F595870

m-Fluoroprasugrel is a positional isomeric impurity of the antiplatelet agent, Prasugrel (P701150).