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

• ChemBase编号: 550267
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(=O)c1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)Cc1cccc(c1)F)CCC(=O)c1ccccc1
• InChI: InChI=1S/C21H21FN2O3/c22-17-8-4-5-15(11-17)13-24-14-18(12-21(24)27)23-20(26)10-9-19(25)16-6-2-1-3-7-16/h1-8,11,18H,9-10,12-14H2,(H,23,26)
• InChIKey: OVBQXZJXGLDKAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5292425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8833122
• LogD (pH = 7.4): 1.8833122
• Log P: 1.8833122
• 摩尔折射率: 99.0028 cm^3
• 极化性: 37.912792 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.57
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7