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

• ChemBase编号: 753762
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(C(=O)NCC1)CC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-3-20-23(31)26-13-14-28(20)22(30)16-25(15-21(29)27(2)24(25)32)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,20H,3,13-16H2,1-2H3,(H,26,31)
• InChIKey: WKRLUQAUSNTKSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.038844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6894492
• LogD (pH = 7.4): 1.6894492
• Log P: 1.6894493
• 摩尔折射率: 119.2192 cm^3
• 极化性: 47.445908 Å^3
• 极化表面积: 86.79 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: 1
• Log P: 3.44
• LOG S: -3.79
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4