1-cyclopropyl-3-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 347364
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: C1(C(=O)N(C(=O)C1)C1CC1)(CC(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccccc1C
• InChI: InChI=1S/C28H31N3O4/c1-18-12-19(2)14-22(13-18)30-11-10-29(17-26(30)34)24(32)15-28(23-7-5-4-6-20(23)3)16-25(33)31(27(28)35)21-8-9-21/h4-7,12-14,21H,8-11,15-17H2,1-3H3
• InChIKey: YIWLCHNCYJISDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione
• 别名: 1-cyclopropyl-3-{2-[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-3-(2-methylphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.302085
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8384004
• LogD (pH = 7.4): 2.8384006
• Log P: 2.8384006
• 摩尔折射率: 132.0742 cm^3
• 极化性: 50.66273 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: 4.74
• LOG S: -5.91
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5