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

• ChemBase编号: 576726
• 分子式: C16H22FN3O2
• 平均质量: 307.3631832
• 单一同位素质量: 307.16960518
• SMILES: N1(C(=O)CC(NC(=O)CN(C)C)C1)CCc1ccc(F)cc1
• Canonical SMILES: CN(CC(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C16H22FN3O2/c1-19(2)11-15(21)18-14-9-16(22)20(10-14)8-7-12-3-5-13(17)6-4-12/h3-6,14H,7-11H2,1-2H3,(H,18,21)
• InChIKey: XXHYJQXXLWZDFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.945208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5082307
• LogD (pH = 7.4): 0.12961727
• Log P: 0.48437017
• 摩尔折射率: 82.4764 cm^3
• 极化性: 31.644136 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -1.21
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5