1-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 837101
• 分子式: C16H20ClFN2O2
• 平均质量: 326.7936032
• 单一同位素质量: 326.11973379
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc(c(cc1)F)Cl)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H20ClFN2O2/c1-16(2,3)20-9-11(7-14(20)21)15(22)19-8-10-4-5-13(18)12(17)6-10/h4-6,11H,7-9H2,1-3H3,(H,19,22)
• InChIKey: UAQXJEFMMANDRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-(3-chloro-4-fluorobenzyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.25
• 极化表面积: 49.41 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.071203
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9646316
• LogD (pH = 7.4): 1.9646314
• Log P: 1.9646316
• 摩尔折射率: 83.3988 cm^3
• 极化性: 32.05669 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4