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

• ChemBase编号: 569439
• 分子式: C26H23F2N3O3
• 平均质量: 463.4759264
• 单一同位素质量: 463.17074805
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccc(F)cc1)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(Cc2ccc(cc2)F)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C26H23F2N3O3/c1-30(16-18-7-9-21(27)10-8-18)23(32)13-26(20-5-2-6-22(28)12-20)14-24(33)31(25(26)34)17-19-4-3-11-29-15-19/h2-12,15H,13-14,16-17H2,1H3
• InChIKey: TZMWYHYNIVENGH-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-[(4-fluorophenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
• 别名: N-(4-fluorobenzyl)-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.562893
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6726449
• LogD (pH = 7.4): 2.743421
• Log P: 2.7444232
• 摩尔折射率: 121.7317 cm^3
• 极化性: 46.313076 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -5.31
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7