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

• ChemBase编号: 583521
• 分子式: C22H27F3N2O4
• 平均质量: 440.4559896
• 单一同位素质量: 440.19229201
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(CC1OCCCC1)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(CC1CCCCO1)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H27F3N2O4/c1-3-27-19(29)13-21(20(27)30,15-7-6-8-16(11-15)22(23,24)25)12-18(28)26(2)14-17-9-4-5-10-31-17/h6-8,11,17H,3-5,9-10,12-14H2,1-2H3
• InChIKey: BXAOBPRRDZRVID-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-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(oxan-2-ylmethyl)acetamide
• 别名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.609673
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3255596
• LogD (pH = 7.4): 2.3255596
• Log P: 2.3255596
• 摩尔折射率: 107.8086 cm^3
• 极化性: 40.83888 Å^3
• 极化表面积: 66.92 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: 3.29
• LOG S: -4.94
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5