2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N,N-diethylacetamide

• ChemBase编号: 534036
• 分子式: C20H23F3N2O3
• 平均质量: 396.4034296
• 单一同位素质量: 396.16607727
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC)CC)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C20H23F3N2O3/c1-3-24(4-2)16(26)11-19(12-17(27)25(18(19)28)15-8-9-15)13-6-5-7-14(10-13)20(21,22)23/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3
• InChIKey: NQNQASIDMQKGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N,N-diethylacetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N,N-diethylacetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 18.577639
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2847743
• LogD (pH = 7.4): 2.2847743
• Log P: 2.2847743
• 摩尔折射率: 96.9127 cm^3
• 极化性: 36.447716 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -5.1
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4