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

• ChemBase编号: 465262
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: N1(C(=O)CC(NC(=O)C(C)C)C1)CCc1ccc(F)cc1
• Canonical SMILES: CC(C(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C16H21FN2O2/c1-11(2)16(21)18-14-9-15(20)19(10-14)8-7-12-3-5-13(17)6-4-12/h3-6,11,14H,7-10H2,1-2H3,(H,18,21)
• InChIKey: KKACICYZUZREND-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-methylpropanamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methylpropanamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.128258
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8363937
• LogD (pH = 7.4): 1.8363938
• Log P: 1.8363938
• 摩尔折射率: 78.2488 cm^3
• 极化性: 30.11467 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: 2.66
• LOG S: -2.76
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4