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

• ChemBase编号: 844148
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: N1(C(=O)CC(NC(=O)C(=O)CC(C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: CC(CC(=O)C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C17H21FN2O3/c1-11(2)6-15(21)17(23)19-14-8-16(22)20(10-14)9-12-4-3-5-13(18)7-12/h3-5,7,11,14H,6,8-10H2,1-2H3,(H,19,23)
• InChIKey: ZXYUKIIDIFATFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-2-oxopentanamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-2-oxopentanamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-4-methyl-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 11.79607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0255535
• LogD (pH = 7.4): 2.0255382
• Log P: 2.0255537
• 摩尔折射率: 83.4149 cm^3
• 极化性: 32.061203 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5