1-[2-(dimethylamino)ethyl]-5-oxo-N-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 588105
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: N1(C(=O)CC(C(=O)NCc2c(cc(c(c2)F)F)F)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1cc(F)c(cc1F)F)C
• InChI: InChI=1S/C16H20F3N3O2/c1-21(2)3-4-22-9-11(6-15(22)23)16(24)20-8-10-5-13(18)14(19)7-12(10)17/h5,7,11H,3-4,6,8-9H2,1-2H3,(H,20,24)
• InChIKey: DAZZWRFJROBSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-(2,4,5-trifluorobenzyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.440651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2439997
• LogD (pH = 7.4): -0.48868617
• Log P: 0.61067563
• 摩尔折射率: 83.2403 cm^3
• 极化性: 31.165512 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: 0.29
• LOG S: -3.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6