N-[(2,5-difluorophenyl)methyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase编号: 572900
• 分子式: C27H26F2N2O2
• 平均质量: 448.5043464
• 单一同位素质量: 448.19623452
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)NCc2c(ccc(c2)F)F)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)NCc1cc(F)ccc1F)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H26F2N2O2/c28-23-10-11-24(29)22(16-23)18-30-25(32)12-14-27(15-13-26(33)31-27)17-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-11,16H,12-15,17-18H2,(H,30,32)(H,31,33)
• InChIKey: PIXNYNJGMKBLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-difluorophenyl)methyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[(2,5-difluorophenyl)methyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-(2,5-difluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.436161
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4945536
• LogD (pH = 7.4): 4.4945536
• Log P: 4.494554
• 摩尔折射率: 123.6248 cm^3
• 极化性: 48.4191 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 4.78
• LOG S: -5.0
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8