2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide

• ChemBase编号: 558077
• 分子式: C28H28FN3O4
• 平均质量: 489.5380232
• 单一同位素质量: 489.20638461
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCOc1ccc(cc1)C)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(CCOc2ccc(cc2)C)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C28H28FN3O4/c1-20-8-10-24(11-9-20)36-14-13-31(2)25(33)16-28(22-6-3-7-23(29)15-22)17-26(34)32(27(28)35)19-21-5-4-12-30-18-21/h3-12,15,18H,13-14,16-17,19H2,1-2H3
• InChIKey: YMCRIPWHNXIGMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
• 别名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.562899
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9629407
• LogD (pH = 7.4): 3.0337172
• Log P: 3.034719
• 摩尔折射率: 132.4961 cm^3
• 极化性: 50.90659 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.8
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 9