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

• ChemBase编号: 777807
• 分子式: C15H17FN2O3
• 平均质量: 292.3054832
• 单一同位素质量: 292.12232063
• SMILES: N1(C(=O)CC(NC(=O)C(=O)CC)C1)Cc1cc(F)ccc1
• Canonical SMILES: CCC(=O)C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C15H17FN2O3/c1-2-13(19)15(21)17-12-7-14(20)18(9-12)8-10-4-3-5-11(16)6-10/h3-6,12H,2,7-9H2,1H3,(H,17,21)
• InChIKey: LARYBFZRPCOACG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.649166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2939657
• LogD (pH = 7.4): 1.2939444
• Log P: 1.2939659
• 摩尔折射率: 74.2653 cm^3
• 极化性: 28.404858 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.67
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5