2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

• ChemBase编号: 359059
• 分子式: C24H27ClFN3O3
• 平均质量: 459.9408832
• 单一同位素质量: 459.17249764
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(Cc1ccc(F)cc1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccc(cc1)F)C)c1ccccc1Cl)C
• InChI: InChI=1S/C24H27ClFN3O3/c1-27(2)12-13-29-22(31)15-24(23(29)32,19-6-4-5-7-20(19)25)14-21(30)28(3)16-17-8-10-18(26)11-9-17/h4-11H,12-16H2,1-3H3
• InChIKey: KPYLPGFEUKLRAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
• 别名: 2-{3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxo-3-pyrrolidinyl}-N-(4-fluorobenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.548922
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17776442
• LogD (pH = 7.4): 1.5690917
• Log P: 2.7176096
• 摩尔折射率: 121.8835 cm^3
• 极化性: 46.86834 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.67
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7