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

• ChemBase编号: 401487
• 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)C)C1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C(C)(C)C)NC1CN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O2/c1-16(2,3)15(21)18-13-8-14(20)19(10-13)9-11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,18,21)
• InChIKey: HGMWUEUNPKIRQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.809532
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1037467
• LogD (pH = 7.4): 2.103747
• Log P: 2.103747
• 摩尔折射率: 77.9948 cm^3
• 极化性: 30.112673 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.64
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4