2-(dimethylamino)-2-(2-fluorophenyl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 645266
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)C(c2c(F)cccc2)N(C)C)cc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1ccc(cc1)N1CCCC1=O)C
• InChI: InChI=1S/C21H24FN3O2/c1-24(2)20(17-6-3-4-7-18(17)22)21(27)23-14-15-9-11-16(12-10-15)25-13-5-8-19(25)26/h3-4,6-7,9-12,20H,5,8,13-14H2,1-2H3,(H,23,27)
• InChIKey: OADDNLGNWXTVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.16143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.407869
• LogD (pH = 7.4): 2.1884139
• Log P: 2.2172701
• 摩尔折射率: 102.8527 cm^3
• 极化性: 39.346264 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: 3.08
• LOG S: -4.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6