3-(2-methoxyphenyl)-1-methyl-3-{2-oxo-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 355127
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(C(=O)c2cnccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCCC(C2)C(=O)c2cccnc2)CC(=O)N(C1=O)C
• InChI: InChI=1S/C25H27N3O5/c1-27-21(29)13-25(24(27)32,19-9-3-4-10-20(19)33-2)14-22(30)28-12-6-8-18(16-28)23(31)17-7-5-11-26-15-17/h3-5,7,9-11,15,18H,6,8,12-14,16H2,1-2H3
• InChIKey: JAAVDXLFMCRPIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-methyl-3-{2-oxo-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methoxyphenyl)-1-methyl-3-{2-oxo-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-methoxyphenyl)-1-methyl-3-{2-oxo-2-[3-(3-pyridinylcarbonyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.847508
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8281274
• LogD (pH = 7.4): 0.8355631
• Log P: 0.8356589
• 摩尔折射率: 120.5819 cm^3
• 极化性: 46.59936 Å^3
• 极化表面积: 96.88 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: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.38
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 5