N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}cyclobutanecarboxamide

• ChemBase编号: 445932
• 分子式: C16H19FN2O2
• 平均质量: 290.3326632
• 单一同位素质量: 290.14305608
• SMILES: N1(C(=O)CC(NC(=O)C2CCC2)C1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1CCC1)NC1CN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H19FN2O2/c17-13-6-4-11(5-7-13)9-19-10-14(8-15(19)20)18-16(21)12-2-1-3-12/h4-7,12,14H,1-3,8-10H2,(H,18,21)
• InChIKey: NOWNBEBGWRYCAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}cyclobutanecarboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}cyclobutanecarboxamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.743304
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5285753
• LogD (pH = 7.4): 1.5285753
• Log P: 1.5285754
• 摩尔折射率: 76.2926 cm^3
• 极化性: 29.396006 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: 2.32
• LOG S: -2.66
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4