2-[2,5-dioxo-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 321793
• 分子式: C27H24F3N3O3
• 平均质量: 495.4929696
• 单一同位素质量: 495.1769763
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1c(C(F)(F)F)cccc1)C)c1ccccc1)Cc1cnccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H24F3N3O3/c1-32(18-20-9-5-6-12-22(20)27(28,29)30)23(34)14-26(21-10-3-2-4-11-21)15-24(35)33(25(26)36)17-19-8-7-13-31-16-19/h2-13,16H,14-15,17-18H2,1H3
• InChIKey: FIAFHPGUMZPONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,5-dioxo-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[2,5-dioxo-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-[2,5-dioxo-3-phenyl-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methyl-N-[2-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.566202
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2650895
• LogD (pH = 7.4): 3.3358657
• Log P: 3.3368678
• 摩尔折射率: 127.2726 cm^3
• 极化性: 47.96713 Å^3
• 极化表面积: 70.58 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: 3.52
• LOG S: -5.77
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7