2-(dimethylamino)-2-(3-fluorophenyl)-1-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one

• ChemBase编号: 737719
• 分子式: C20H23FN2OS
• 平均质量: 358.4728232
• 单一同位素质量: 358.15151259
• SMILES: N1(C(=O)C(c2cc(F)ccc2)N(C)C)Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C20H23FN2OS/c1-22(2)19(15-5-4-6-17(21)11-15)20(24)23-10-9-14-12-18(25-3)8-7-16(14)13-23/h4-8,11-12,19H,9-10,13H2,1-3H3
• InChIKey: LIHOLAUDZGSHKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• 别名: 1-(3-fluorophenyl)-N,N-dimethyl-2-[6-(methylthio)-3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3159316
• LogD (pH = 7.4): 3.6476078
• Log P: 3.7802725
• 摩尔折射率: 102.9437 cm^3
• 极化性: 39.340828 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.45
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4