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

• ChemBase编号: 573914
• 分子式: C15H20FN3O2
• 平均质量: 293.3366032
• 单一同位素质量: 293.15395512
• SMILES: N1(C(=O)CC(C1)NC(=O)CN(C)C)Cc1cc(F)ccc1
• Canonical SMILES: CN(CC(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C15H20FN3O2/c1-18(2)10-14(20)17-13-7-15(21)19(9-13)8-11-4-3-5-12(16)6-11/h3-6,13H,7-10H2,1-2H3,(H,17,20)
• InChIKey: XODCTVNIGZMHGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7968917
• LogD (pH = 7.4): -0.15904635
• Log P: 0.19570898
• 摩尔折射率: 77.7214 cm^3
• 极化性: 29.809393 Å^3
• 极化表面积: 52.65 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: 1.83
• LOG S: -0.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4