2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 606151
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C(=O)CCC1)CCCNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCCN1CCCC1=O)C
• InChI: InChI=1S/C17H24FN3O2/c1-20(2)16(13-6-8-14(18)9-7-13)17(23)19-10-4-12-21-11-3-5-15(21)22/h6-9,16H,3-5,10-12H2,1-2H3,(H,19,23)
• InChIKey: YWKAOVJXOPBJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.779417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8268253
• LogD (pH = 7.4): 0.5467915
• Log P: 0.69651914
• 摩尔折射率: 87.4169 cm^3
• 极化性: 33.474556 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