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

• ChemBase编号: 377971
• 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(CC1OCCC1)CC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)CC)c1cccc(c1)C(F)(F)F)CC1CCCO1
• InChI: InChI=1S/C22H27F3N2O4/c1-3-26(14-17-9-6-10-31-17)18(28)12-21(13-19(29)27(4-2)20(21)30)15-7-5-8-16(11-15)22(23,24)25/h5,7-8,11,17H,3-4,6,9-10,12-14H2,1-2H3
• InChIKey: CJSPTMPIVVRHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-ethyl-2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-(tetrahydro-2-furanylmethyl)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): 2.2377987
• LogD (pH = 7.4): 2.237799
• Log P: 2.237799
• 摩尔折射率: 107.9562 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -5.2
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5