8-(2,5-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione

• ChemBase编号: 225044
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: C12C(=O)NC(NC1=O)(CC2c1c(ccc(c1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1C1CC2(C)NC(=O)C1C(=O)N2)OC
• InChI: InChI=1S/C15H18N2O4/c1-15-7-10(12(13(18)16-15)14(19)17-15)9-6-8(20-2)4-5-11(9)21-3/h4-6,10,12H,7H2,1-3H3,(H,16,18)(H,17,19)
• InChIKey: XKHDMYOBIWPKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,5-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
• IUPAC传统名: 8-(2,5-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione

登记号

• PubChem SID: 164280954
• PubChem CID: 51138588

理论计算性质

• Acid pKa: 10.629649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29556376
• LogD (pH = 7.4): 0.29533952
• Log P: 0.29556662
• 摩尔折射率: 75.3403 cm^3
• 极化性: 29.262928 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds