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

• ChemBase编号: 628395
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C2CC(C1)CCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(C1=O)C)CC(=O)N1CC2CC1CCC2
• InChI: InChI=1S/C21H26N2O4/c1-22-18(24)11-21(20(22)26,15-6-8-17(27-2)9-7-15)12-19(25)23-13-14-4-3-5-16(23)10-14/h6-9,14,16H,3-5,10-13H2,1-2H3
• InChIKey: YMKFLKICXWWVNH-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)-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• 别名: 3-[2-(6-azabicyclo[3.2.1]oct-6-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.637411
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3162156
• LogD (pH = 7.4): 1.316216
• Log P: 1.316216
• 摩尔折射率: 99.847 cm^3
• 极化性: 38.950947 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.43
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3