1-cyclopropyl-3-(4-methoxyphenyl)-3-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 345068
• 分子式: C25H27N3O5S
• 平均质量: 481.56398
• 单一同位素质量: 481.16714198
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(C(=O)c2sccc2)CC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCN(CC2)C(=O)c2cccs2)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C25H27N3O5S/c1-33-19-8-4-17(5-9-19)25(16-22(30)28(24(25)32)18-6-7-18)15-21(29)26-10-12-27(13-11-26)23(31)20-3-2-14-34-20/h2-5,8-9,14,18H,6-7,10-13,15-16H2,1H3
• InChIKey: WBZCIIMRHFQBLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-(4-methoxyphenyl)-3-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-(4-methoxyphenyl)-3-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopropyl-3-(4-methoxyphenyl)-3-{2-oxo-2-[4-(2-thienylcarbonyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.57803
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3767084
• LogD (pH = 7.4): 1.3767085
• Log P: 1.3767085
• 摩尔折射率: 125.7867 cm^3
• 极化性: 48.268566 Å^3

Provided by Chembridge

• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -4.82