3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 820306
• 分子式: C25H27FN2O3
• 平均质量: 422.4918832
• 单一同位素质量: 422.20057095
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(c2ccccc2)CCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCCC(CC2)c2ccccc2)CC(=O)N(C1=O)C
• InChI: InChI=1S/C25H27FN2O3/c1-27-22(29)16-25(24(27)31,20-10-5-11-21(26)15-20)17-23(30)28-13-6-9-19(12-14-28)18-7-3-2-4-8-18/h2-5,7-8,10-11,15,19H,6,9,12-14,16-17H2,1H3
• InChIKey: VSDXOMZBVUPCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenyl-1-azepanyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.634193
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.086205
• LogD (pH = 7.4): 3.0862052
• Log P: 3.0862052
• 摩尔折射率: 115.8336 cm^3
• 极化性: 44.556435 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.95
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4