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

• ChemBase编号: 790283
• 分子式: C28H29FN2O2
• 平均质量: 444.5404632
• 单一同位素质量: 444.2213064
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)NCCc2c(F)cccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1)NCCc1ccccc1F
• InChI: InChI=1S/C28H29FN2O2/c29-25-9-5-4-8-24(25)16-19-30-26(32)14-17-28(18-15-27(33)31-28)20-21-10-12-23(13-11-21)22-6-2-1-3-7-22/h1-13H,14-20H2,(H,30,32)(H,31,33)
• InChIKey: WIJFNIOUXRVDEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079262
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.640513
• LogD (pH = 7.4): 4.640513
• Log P: 4.640513
• 摩尔折射率: 128.1634 cm^3
• 极化性: 50.630463 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 4.78
• LOG S: -5.14
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 9