1-tert-butyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 391069
• 分子式: C17H22ClFN2O2
• 平均质量: 340.8201832
• 单一同位素质量: 340.13538385
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(Cl)cccc1F)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C17H22ClFN2O2/c1-17(2,3)21-10-11(9-15(21)22)16(23)20-8-7-12-13(18)5-4-6-14(12)19/h4-6,11H,7-10H2,1-3H3,(H,20,23)
• InChIKey: SHTOYGAEWNHXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.329895
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2532928
• LogD (pH = 7.4): 2.2532928
• Log P: 2.2532928
• 摩尔折射率: 88.1538 cm^3
• 极化性: 33.866932 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.78
• LOG S: -3.21
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5