3-tert-butyl-1-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)urea

• ChemBase编号: 678658
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: N1(C(=O)CC(NC(=O)NC(C)(C)C)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(NC(C)(C)C)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2/c1-16(2,3)22-15(25)21-12-8-14(24)23(10-12)9-11-6-4-5-7-13(11)17(18,19)20/h4-7,12H,8-10H2,1-3H3,(H2,21,22,25)
• InChIKey: ISHKOTYSWZUWHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)urea
• IUPAC传统名: 3-tert-butyl-1-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)urea
• 别名: N-(tert-butyl)-N'-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}urea

理论计算性质

JChem

• Acid pKa: 13.304142
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9834471
• LogD (pH = 7.4): 1.9834467
• Log P: 1.9834472
• 摩尔折射率: 87.4287 cm^3
• 极化性: 32.709316 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: 3.67
• LOG S: -4.41
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4