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

• ChemBase编号: 364801
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1C2CC(C1)CCC2)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CC2CC1CCC2)c1ccccc1OC
• InChI: InChI=1S/C24H32N2O5/c1-30-12-6-11-25-21(27)14-24(23(25)29,19-9-3-4-10-20(19)31-2)15-22(28)26-16-17-7-5-8-18(26)13-17/h3-4,9-10,17-18H,5-8,11-16H2,1-2H3
• InChIKey: MUVQXUQKSNIKCT-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-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(6-azabicyclo[3.2.1]oct-6-yl)-2-oxoethyl]-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.52222
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3291998
• LogD (pH = 7.4): 1.3292003
• Log P: 1.3292003
• 摩尔折射率: 115.7559 cm^3
• 极化性: 45.174393 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.77
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6