1-tert-butyl-5-oxo-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 862864
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(OC(F)(F)F)cccc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C18H23F3N2O3/c1-17(2,3)23-11-13(10-15(23)24)16(25)22-9-8-12-6-4-5-7-14(12)26-18(19,20)21/h4-7,13H,8-11H2,1-3H3,(H,22,25)
• InChIKey: FYDJQRDCHFFVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-oxo-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-5-oxo-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-5-oxo-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.066301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9376576
• LogD (pH = 7.4): 2.9376576
• Log P: 2.9376578
• 摩尔折射率: 86.2029 cm^3
• 极化性: 34.121758 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.08
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7