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

• ChemBase编号: 342568
• 分子式: C22H24F2N2O3
• 平均质量: 402.4343664
• 单一同位素质量: 402.17549908
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCc2c(F)cccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCc2ccccc2F)CCC(=O)N1
• InChI: InChI=1S/C22H24F2N2O3/c1-29-17-7-6-15(19(24)12-17)13-22(11-9-21(28)26-22)10-8-20(27)25-14-16-4-2-3-5-18(16)23/h2-7,12H,8-11,13-14H2,1H3,(H,25,27)(H,26,28)
• InChIKey: GSFVTKSKXBKTSC-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-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(2-fluorophenyl)methyl]propanamide
• 别名: N-(2-fluorobenzyl)-3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.895663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6896572
• LogD (pH = 7.4): 2.689656
• Log P: 2.6896572
• 摩尔折射率: 104.9518 cm^3
• 极化性: 40.078423 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: 2.96
• LOG S: -3.04
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7