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

• ChemBase编号: 705344
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1C2CC(C1)CCC2)c1c(C)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CC2CC1CCC2)c1ccccc1C
• InChI: InChI=1S/C24H32N2O4/c1-17-7-3-4-10-20(17)24(14-21(27)25(23(24)29)11-6-12-30-2)15-22(28)26-16-18-8-5-9-19(26)13-18/h3-4,7,10,18-19H,5-6,8-9,11-16H2,1-2H3
• InChIKey: ZWBQVISMWJJMDF-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-(3-methoxypropyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-(3-methoxypropyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(6-azabicyclo[3.2.1]oct-6-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.598537
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0002925
• LogD (pH = 7.4): 2.000293
• Log P: 2.000293
• 摩尔折射率: 114.3339 cm^3
• 极化性: 44.40365 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.2
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6