1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 479881
• 分子式: C25H31N3O5S
• 平均质量: 485.59574
• 单一同位素质量: 485.19844211
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(Cc2sccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)Cc1cccs1)c1cccc(c1)OC
• InChI: InChI=1S/C25H31N3O5S/c1-32-13-12-28-23(30)17-25(24(28)31,19-5-3-6-20(15-19)33-2)16-22(29)27-10-8-26(9-11-27)18-21-7-4-14-34-21/h3-7,14-15H,8-13,16-18H2,1-2H3
• InChIKey: JDYHFUHPXJCEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-{2-oxo-2-[4-(2-thienylmethyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.585178
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.022943156
• LogD (pH = 7.4): 1.3692313
• Log P: 1.5075728
• 摩尔折射率: 129.2899 cm^3
• 极化性: 50.166622 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.79
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7