1-tert-butyl-5-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 761691
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ccc(C(F)(F)F)cc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c1-17(2,3)23-11-13(10-15(23)24)16(25)22-9-8-12-4-6-14(7-5-12)18(19,20)21/h4-7,13H,8-11H2,1-3H3,(H,22,25)
• InChIKey: XBSDRTQBKQBFIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-5-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}pyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-5-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.190948
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3843946
• LogD (pH = 7.4): 2.3843946
• Log P: 2.3843946
• 摩尔折射率: 89.1063 cm^3
• 极化性: 33.36179 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6