3-tert-butyl-1-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}urea

• ChemBase编号: 400471
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C(=O)CC(NC(=O)NC(C)(C)C)C1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(NC(C)(C)C)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C17H24FN3O2/c1-17(2,3)20-16(23)19-14-10-15(22)21(11-14)9-8-12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3,(H2,19,20,23)
• InChIKey: WYGBNUJQIGLLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}urea
• IUPAC传统名: 3-tert-butyl-1-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}urea
• 别名: N-(tert-butyl)-N'-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}urea

理论计算性质

JChem

• Acid pKa: 14.655185
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5369618
• LogD (pH = 7.4): 1.5369618
• Log P: 1.5369619
• 摩尔折射率: 86.4264 cm^3
• 极化性: 33.099865 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.18
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5