N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide

• ChemBase编号: 419116
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: C1(C(C1C(=O)NC1CC(=O)N(C1)Cc1ccc(F)cc1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)NC1CN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O2/c1-18(2)16(19(18,3)4)17(24)21-14-9-15(23)22(11-14)10-12-5-7-13(20)8-6-12/h5-8,14,16H,9-11H2,1-4H3,(H,21,24)
• InChIKey: FQKRIZPKKDHYOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-2,2,3,3-tetramethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.923695
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.258139
• LogD (pH = 7.4): 2.2581391
• Log P: 2.2581391
• 摩尔折射率: 89.739 cm^3
• 极化性: 34.897663 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.64
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4