1-tert-butyl-5-oxo-N-{[3-(trifluoromethoxy)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 699685
• 分子式: C17H21F3N2O3
• 平均质量: 358.3554496
• 单一同位素质量: 358.1504272
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc(OC(F)(F)F)ccc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O3/c1-16(2,3)22-10-12(8-14(22)23)15(24)21-9-11-5-4-6-13(7-11)25-17(18,19)20/h4-7,12H,8-10H2,1-3H3,(H,21,24)
• InChIKey: WYKUSGGXEHXBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-oxo-N-{[3-(trifluoromethoxy)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-5-oxo-N-{[3-(trifluoromethoxy)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-5-oxo-N-[3-(trifluoromethoxy)benzyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.81928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6489964
• LogD (pH = 7.4): 2.6489964
• Log P: 2.6489966
• 摩尔折射率: 81.4479 cm^3
• 极化性: 32.306133 Å^3
• 极化表面积: 58.64 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: 2.14
• LOG S: -3.64
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6