2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 523927
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: c1(C(C(=O)NCCCN2C(=O)CCC2)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCCN1CCCC1=O)C
• InChI: InChI=1S/C17H24FN3O2/c1-20(2)16(13-6-3-7-14(18)12-13)17(23)19-9-5-11-21-10-4-8-15(21)22/h3,6-7,12,16H,4-5,8-11H2,1-2H3,(H,19,23)
• InChIKey: HXNDIZFDGLCMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.7794695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7221587
• LogD (pH = 7.4): 0.5759291
• Log P: 0.69651914
• 摩尔折射率: 87.4169 cm^3
• 极化性: 33.474537 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.36
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7