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

• ChemBase编号: 369175
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NC(c2ccc(cc2)C)c2ccncc2)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NC(c2ccc(cc2)C)c2ccncc2)CCC(=O)N1
• InChI: InChI=1S/C28H30FN3O3/c1-19-3-6-21(7-4-19)27(22-11-15-30-16-12-22)31-25(33)9-13-28(14-10-26(34)32-28)18-20-5-8-23(29)24(17-20)35-2/h3-8,11-12,15-17,27H,9-10,13-14,18H2,1-2H3,(H,31,33)(H,32,34)
• InChIKey: RMWTZWGDKHSFPH-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-[(4-methylphenyl)(pyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-methylphenyl)(pyridin-4-yl)methyl]propanamide
• 别名: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(4-methylphenyl)(4-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.486649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5206597
• LogD (pH = 7.4): 3.6253786
• Log P: 3.6269445
• 摩尔折射率: 131.9025 cm^3
• 极化性: 50.80952 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: 2.96
• LOG S: -4.72
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8