3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(4-fluorophenyl)ethyl]propanamide

• ChemBase编号: 368620
• 分子式: C23H26F2N2O3
• 平均质量: 416.4609464
• 单一同位素质量: 416.19114914
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NC(c2ccc(cc2)F)C)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NC(c2ccc(cc2)F)C)CCC(=O)N1
• InChI: InChI=1S/C23H26F2N2O3/c1-15(16-3-6-18(24)7-4-16)26-21(28)9-11-23(12-10-22(29)27-23)14-17-5-8-19(30-2)13-20(17)25/h3-8,13,15H,9-12,14H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: PLQAXCKIBGLURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(4-fluorophenyl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(4-fluorophenyl)ethyl]propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[1-(4-fluorophenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.348977
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1062322
• LogD (pH = 7.4): 3.106232
• Log P: 3.1062322
• 摩尔折射率: 109.3706 cm^3
• 极化性: 41.90908 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.76
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7