3-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 433776
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCN(C(=O)C2)c2cc(C)cc(c2)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C26H29N3O5/c1-17-11-18(2)13-19(12-17)29-10-9-28(16-24(29)32)23(31)15-26(14-22(30)27(3)25(26)33)20-7-5-6-8-21(20)34-4/h5-8,11-13H,9-10,14-16H2,1-4H3
• InChIKey: RPUDRGHYFREUIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302075
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7017432
• LogD (pH = 7.4): 1.7017434
• Log P: 1.7017434
• 摩尔折射率: 126.285 cm^3
• 极化性: 48.479103 Å^3
• 极化表面积: 87.23 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: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.73
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4