2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide

• ChemBase编号: 616499
• 分子式: C25H23F3N4O3
• 平均质量: 484.4703296
• 单一同位素质量: 484.17222528
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(Cc1cc2nccnc2cc1)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccc2c(c1)nccn2)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H23F3N4O3/c1-3-32-22(34)14-24(23(32)35,17-5-4-6-18(12-17)25(26,27)28)13-21(33)31(2)15-16-7-8-19-20(11-16)30-10-9-29-19/h4-12H,3,13-15H2,1-2H3
• InChIKey: LFXUZECYSVWPTE-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-(quinoxalin-6-ylmethyl)acetamide
• IUPAC传统名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• 别名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-(6-quinoxalinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.609667
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5126426
• LogD (pH = 7.4): 2.5127068
• Log P: 2.5127075
• 摩尔折射率: 120.9579 cm^3
• 极化性: 46.83809 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -5.46
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 5