2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(oxan-4-yl)acetamide

• ChemBase编号: 342551
• 分子式: C21H25F3N2O4
• 平均质量: 426.4294096
• 单一同位素质量: 426.17664195
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(C1CCOCC1)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(C1CCOCC1)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O4/c1-3-26-18(28)13-20(19(26)29,14-5-4-6-15(11-14)21(22,23)24)12-17(27)25(2)16-7-9-30-10-8-16/h4-6,11,16H,3,7-10,12-13H2,1-2H3
• InChIKey: CSVKGYSFPKAENW-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-(oxan-4-yl)acetamide
• IUPAC传统名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(oxan-4-yl)acetamide
• 别名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.609669
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4235878
• LogD (pH = 7.4): 1.423588
• Log P: 1.423588
• 摩尔折射率: 103.4284 cm^3
• 极化性: 39.022606 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -4.36
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4