1-methyl-8-[4-(propan-2-yloxy)phenyl]-2,6-diazabicyclo[2.2.2]octane-3,5-dione

• ChemBase编号: 225030
• 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)(CC2c1ccc(OC(C)C)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)C1CC2(C)NC(=O)C1C(=O)N2)C
• InChI: InChI=1S/C16H20N2O3/c1-9(2)21-11-6-4-10(5-7-11)12-8-16(3)17-14(19)13(12)15(20)18-16/h4-7,9,12-13H,8H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: UKOWHKYXEUEXRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[4-(propan-2-yloxy)phenyl]-2,6-diazabicyclo[2.2.2]octane-3,5-dione
• IUPAC传统名: 8-(4-isopropoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione

登记号

• PubChem SID: 164280940
• PubChem CID: 52994437

理论计算性质

• Acid pKa: 10.622532
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2266179
• LogD (pH = 7.4): 1.2263902
• Log P: 1.2266209
• 摩尔折射率: 78.0445 cm^3
• 极化性: 30.391933 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