2-(dimethylamino)-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 320345
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: N1(C(=O)CC(C1)NC(=O)CN(C)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(CC(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H20F3N3O2/c1-21(2)10-14(23)20-12-7-15(24)22(9-12)8-11-5-3-4-6-13(11)16(17,18)19/h3-6,12H,7-10H2,1-2H3,(H,20,23)
• InChIKey: FVHLUTVUYUORSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}glycinamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -1.45
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.0617429
• LogD (pH = 7.4): 0.5760739
• Log P: 0.9308555
• 摩尔折射率: 83.4787 cm^3
• 极化性: 31.253168 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
• Acid pKa: 13.72085
• 质子受体: 3