3-[2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 404148
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(=O)N(CC1)C1CCCCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCCC1)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H33N3O4/c1-30-25(33)18-29(28(30)36,23-14-12-22(13-15-23)21-8-4-2-5-9-21)19-26(34)31-16-17-32(27(35)20-31)24-10-6-3-7-11-24/h2,4-5,8-9,12-15,24H,3,6-7,10-11,16-20H2,1H3
• InChIKey: KOOCVRHFXVCZFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-3-[2-(4-cyclohexyl-3-oxo-1-piperazinyl)-2-oxoethyl]-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.572618
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6211092
• LogD (pH = 7.4): 2.6211092
• Log P: 2.6211092
• 摩尔折射率: 136.1122 cm^3
• 极化性: 54.084515 Å^3
• 极化表面积: 78.0 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: 4
• 质子供体: 0
• Log P: 4.87
• LOG S: -5.28
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5