1-ethyl-3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 340045
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCN(CC1)CCC)c1c(C)cccc1
• Canonical SMILES: CCCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CC)c1ccccc1C
• InChI: InChI=1S/C22H31N3O3/c1-4-10-23-11-13-24(14-12-23)19(26)15-22(18-9-7-6-8-17(18)3)16-20(27)25(5-2)21(22)28/h6-9H,4-5,10-16H2,1-3H3
• InChIKey: DIMGTLUMPYPJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-ethyl-3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 1-ethyl-3-(2-methylphenyl)-3-[2-oxo-2-(4-propyl-1-piperazinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.601593
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28817338
• LogD (pH = 7.4): 1.3952419
• Log P: 1.8244247
• 摩尔折射率: 109.3431 cm^3
• 极化性: 42.274487 Å^3
• 极化表面积: 60.93 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: 3.17
• LOG S: -2.71
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3