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

• ChemBase编号: 547055
• 分子式: C30H30N2O4
• 平均质量: 482.5702
• 单一同位素质量: 482.22055745
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(c2c(OC)cccc2)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H30N2O4/c1-31-27(33)19-30(29(31)35,23-16-14-22(15-17-23)21-9-4-3-5-10-21)20-28(34)32-18-8-12-25(32)24-11-6-7-13-26(24)36-2/h3-7,9-11,13-17,25H,8,12,18-20H2,1-2H3
• InChIKey: SZWRVWJZQJPQPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.63748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9073372
• LogD (pH = 7.4): 3.9073372
• Log P: 3.9073372
• 摩尔折射率: 137.6538 cm^3
• 极化性: 54.677456 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -6.13
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5