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

• ChemBase编号: 359131
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)NCCc2ccc(cc2)OC)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O3/c1-29-20-8-4-17(5-9-20)12-15-25-21(27)10-13-23(14-11-22(28)26-23)16-18-2-6-19(24)7-3-18/h2-9H,10-16H2,1H3,(H,25,27)(H,26,28)
• InChIKey: GLYKYUVTTPUYFV-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-methoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-methoxyphenyl)ethyl]propanamide
• 别名: 3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.5996895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8356164
• LogD (pH = 7.4): 2.8356164
• Log P: 2.8356166
• 摩尔折射率: 109.4904 cm^3
• 极化性: 42.20507 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.33
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8