3-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 394985
• 分子式: C29H27FN2O3
• 平均质量: 470.5346832
• 单一同位素质量: 470.20057095
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(c2ccc(cc2)F)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H27FN2O3/c1-31-26(33)18-29(28(31)35,23-13-9-21(10-14-23)20-6-3-2-4-7-20)19-27(34)32-17-5-8-25(32)22-11-15-24(30)16-12-22/h2-4,6-7,9-16,25H,5,8,17-19H2,1H3
• InChIKey: GUWXVULGZGBEFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-3-{2-[2-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.63748
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2077103
• LogD (pH = 7.4): 4.2077103
• Log P: 4.2077103
• 摩尔折射率: 131.407 cm^3
• 极化性: 51.795963 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -6.43
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5