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

• ChemBase编号: 683493
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCCc2ccncc2)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCCc2ccncc2)CCC(=O)N1
• InChI: InChI=1S/C22H26FN3O3/c1-29-19-14-17(2-3-18(19)23)15-22(10-5-21(28)26-22)9-4-20(27)25-13-8-16-6-11-24-12-7-16/h2-3,6-7,11-12,14H,4-5,8-10,13,15H2,1H3,(H,25,27)(H,26,28)
• InChIKey: ORCVLQLCLDMQBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.365755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5016489
• LogD (pH = 7.4): 1.6162075
• Log P: 1.6179441
• 摩尔折射率: 107.3335 cm^3
• 极化性: 41.327118 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: 1.25
• LOG S: -2.88
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8