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

• ChemBase编号: 486501
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCCCc2cnccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCCc2cccnc2)CCC(=O)N1
• InChI: InChI=1S/C23H28FN3O3/c1-30-19-7-6-18(20(24)14-19)15-23(11-9-22(29)27-23)10-8-21(28)26-13-3-5-17-4-2-12-25-16-17/h2,4,6-7,12,14,16H,3,5,8-11,13,15H2,1H3,(H,26,28)(H,27,29)
• InChIKey: FGGXTYCKTITRSS-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-[3-(pyridin-3-yl)propyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(pyridin-3-yl)propyl]propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[3-(3-pyridinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.409718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9700569
• LogD (pH = 7.4): 2.0611813
• Log P: 2.0625126
• 摩尔折射率: 111.9345 cm^3
• 极化性: 43.162292 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.07
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 9