3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-methylphenyl)ethyl]propanamide

• ChemBase编号: 388877
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)NCCc2ccc(cc2)C)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)F)NCCc1ccc(cc1)C
• InChI: InChI=1S/C23H27FN2O2/c1-17-2-4-18(5-3-17)12-15-25-21(27)10-13-23(14-11-22(28)26-23)16-19-6-8-20(24)9-7-19/h2-9H,10-16H2,1H3,(H,25,27)(H,26,28)
• InChIKey: JNEVZUIUTTXTGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.68736
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.506709
• LogD (pH = 7.4): 3.5067089
• Log P: 3.506709
• 摩尔折射率: 108.0684 cm^3
• 极化性: 41.440308 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.39
• LOG S: -3.99
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8