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

• ChemBase编号: 380717
• 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)N1CC(c2ccc(cc2)F)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H27FN2O3/c1-31-26(33)17-29(28(31)35,24-11-7-21(8-12-24)20-5-3-2-4-6-20)18-27(34)32-16-15-23(19-32)22-9-13-25(30)14-10-22/h2-14,23H,15-19H2,1H3
• InChIKey: NCJOUGXJPWXPHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.922247
• LogD (pH = 7.4): 3.922247
• Log P: 3.922247
• 摩尔折射率: 131.6908 cm^3
• 极化性: 51.79803 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: -7.51
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5