3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(pyridin-2-yl)propan-2-yl]propanamide

• ChemBase编号: 551378
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)NC(Cc2ncccc2)C)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NC(Cc2ccccn2)C)CCC(=O)N1)F
• InChI: InChI=1S/C23H28FN3O3/c1-16(13-18-5-3-4-12-25-18)26-21(28)8-10-23(11-9-22(29)27-23)15-17-14-19(30-2)6-7-20(17)24/h3-7,12,14,16H,8-11,13,15H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: VVMABUIYHCFNAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.35619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0210624
• LogD (pH = 7.4): 2.0637674
• Log P: 2.0643425
• 摩尔折射率: 111.1745 cm^3
• 极化性: 43.16245 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.84
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8