N-[(2,6-difluoro-3-methylphenyl)methyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 347345
• 分子式: C23H25F3N2O3
• 平均质量: 434.4514096
• 单一同位素质量: 434.18172733
• SMILES: c1(c(c(ccc1F)C)F)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCc2c(F)ccc(c2F)C)CCC(=O)N1
• InChI: InChI=1S/C23H25F3N2O3/c1-14-3-5-17(24)16(22(14)26)13-27-20(29)7-9-23(10-8-21(30)28-23)12-15-4-6-18(25)19(11-15)31-2/h3-6,11H,7-10,12-13H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: WRJAXAQPVHBITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-(2,6-difluoro-3-methylbenzyl)-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.301861
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3457804
• LogD (pH = 7.4): 3.3457758
• Log P: 3.3457806
• 摩尔折射率: 110.2094 cm^3
• 极化性: 41.583195 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.95
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7