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

• ChemBase编号: 379543
• 分子式: C29H27ClN2O3
• 平均质量: 486.98928
• 单一同位素质量: 486.17102041
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(c2c(Cl)cccc2)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1Cl)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H27ClN2O3/c1-31-26(33)17-29(28(31)35,23-13-11-21(12-14-23)20-7-3-2-4-8-20)18-27(34)32-16-15-22(19-32)24-9-5-6-10-25(24)30/h2-14,22H,15-19H2,1H3
• InChIKey: FDRMHTRBOVNJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-3-{2-[3-(2-chlorophenyl)-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): 4.3835897
• LogD (pH = 7.4): 4.3835897
• Log P: 4.3835897
• 摩尔折射率: 136.2792 cm^3
• 极化性: 54.017117 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: 4.97
• LOG S: -7.72
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5