3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]propanamide

• ChemBase编号: 365987
• 分子式: C27H31FN4O3
• 平均质量: 478.5584432
• 单一同位素质量: 478.23801909
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NC(CCn2cncc2)c2ccccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NC(c2ccccc2)CCn2cncc2)CCC(=O)N1
• InChI: InChI=1S/C27H31FN4O3/c1-35-22-8-7-21(23(28)17-22)18-27(13-10-26(34)31-27)12-9-25(33)30-24(20-5-3-2-4-6-20)11-15-32-16-14-29-19-32/h2-8,14,16-17,19,24H,9-13,15,18H2,1H3,(H,30,33)(H,31,34)
• InChIKey: PLJWAWNAJPGXGQ-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-(1H-imidazol-1-yl)-1-phenylpropyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(imidazol-1-yl)-1-phenylpropyl]propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.535573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0407915
• LogD (pH = 7.4): 2.5049653
• Log P: 2.573609
• 摩尔折射率: 131.2115 cm^3
• 极化性: 50.458538 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.21
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 10