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

• ChemBase编号: 330469
• 分子式: C26H24F3N3O3
• 平均质量: 483.4822696
• 单一同位素质量: 483.1769763
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(Cc1c2c(nccc2)ccc1)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1cccc2c1cccn2)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H24F3N3O3/c1-3-32-23(34)15-25(24(32)35,18-8-5-9-19(13-18)26(27,28)29)14-22(33)31(2)16-17-7-4-11-21-20(17)10-6-12-30-21/h4-13H,3,14-16H2,1-2H3
• InChIKey: GLYMDXYPLHQPHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.609667
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3264444
• LogD (pH = 7.4): 3.3442967
• Log P: 3.3445296
• 摩尔折射率: 123.4868 cm^3
• 极化性: 47.68302 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: 3.52
• LOG S: -4.92
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5