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

• ChemBase编号: 225021
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: C12C(=O)NC(NC1=O)(CC2c1c(OC(C)C)cccc1)C
• Canonical SMILES: CC(Oc1ccccc1C1CC2(C)NC(=O)C1C(=O)N2)C
• InChI: InChI=1S/C16H20N2O3/c1-9(2)21-12-7-5-4-6-10(12)11-8-16(3)17-14(19)13(11)15(20)18-16/h4-7,9,11,13H,8H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: HFNXVBGZNCAKKT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280931
• PubChem CID: 52994433

理论计算性质

• Acid pKa: 10.945564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2266195
• LogD (pH = 7.4): 1.226511
• Log P: 1.2266209
• 摩尔折射率: 78.0445 cm^3
• 极化性: 30.392105 Å^3
• 极化表面积: 67.43 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