N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2-dimethylpropanamide

• ChemBase编号: 372920
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)CC(NC(=O)C(C)(C)C)C1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(C(C)(C)C)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O2/c1-17(2,3)16(22)19-14-10-15(21)20(11-14)9-8-12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3,(H,19,22)
• InChIKey: BQOLNYBQYHKYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.14385
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.392408
• LogD (pH = 7.4): 2.3924081
• Log P: 2.3924081
• 摩尔折射率: 82.7498 cm^3
• 极化性: 31.948837 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.03
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5