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

• ChemBase编号: 600952
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: N1(C(=O)CC(C1)NC(=O)CN(CC)CC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCN(CC(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F)CC
• InChI: InChI=1S/C18H24F3N3O2/c1-3-23(4-2)12-16(25)22-14-9-17(26)24(11-14)10-13-7-5-6-8-15(13)18(19,20)21/h5-8,14H,3-4,9-12H2,1-2H3,(H,22,25)
• InChIKey: AZXUIPJOEDFEQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.86265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8656901
• LogD (pH = 7.4): 0.9027726
• Log P: 1.6444714
• 摩尔折射率: 92.9759 cm^3
• 极化性: 34.887417 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -1.99
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4