2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide

• ChemBase编号: 503650
• 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(C(c1ccc(cc1)OC)C)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F)C)C
• InChI: InChI=1S/C28H28FN3O4/c1-19(21-9-11-24(36-3)12-10-21)31(2)25(33)15-28(22-7-4-8-23(29)14-22)16-26(34)32(27(28)35)18-20-6-5-13-30-17-20/h4-14,17,19H,15-16,18H2,1-3H3
• InChIKey: YTIUWHFYBVXJEG-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-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide
• 别名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.562887
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7888465
• LogD (pH = 7.4): 2.859623
• Log P: 2.860625
• 摩尔折射率: 132.3973 cm^3
• 极化性: 50.97761 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.76
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7