3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-cyclopentyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 489603
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C1(=O)C(CC(=O)N1C1CCCC1)(CC(=O)N1C2CC(C1)CCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(C1=O)C1CCCC1)CC(=O)N1CC2CC1CCC2
• InChI: InChI=1S/C25H32N2O4/c1-31-21-11-9-18(10-12-21)25(14-22(28)26-16-17-5-4-8-20(26)13-17)15-23(29)27(24(25)30)19-6-2-3-7-19/h9-12,17,19-20H,2-8,13-16H2,1H3
• InChIKey: NORLWQWLTKOQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-cyclopentyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-cyclopentyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(6-azabicyclo[3.2.1]oct-6-yl)-2-oxoethyl]-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.57804
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6709175
• LogD (pH = 7.4): 2.670918
• Log P: 2.670918
• 摩尔折射率: 116.2602 cm^3
• 极化性: 45.57758 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.99
• LOG S: -4.9
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4