(1s,4s)-8-(2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione

• ChemBase编号: 225035
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: [C@H]12C(=O)N[C@](NC1=O)(CC2c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1C1C[C@]2(C)NC(=O)[C@H]1C(=O)N2
• InChI: InChI=1S/C14H16N2O3/c1-14-7-9(8-5-3-4-6-10(8)19-2)11(12(17)15-14)13(18)16-14/h3-6,9,11H,7H2,1-2H3,(H,15,17)(H,16,18)/t9?,11-,14+
• InChIKey: GCJMOFKZDMMILQ-MAYLXUJBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280945
• PubChem CID: 52994441

理论计算性质

• Acid pKa: 10.817102
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45323604
• LogD (pH = 7.4): 0.45309037
• Log P: 0.4532379
• 摩尔折射率: 68.8771 cm^3
• 极化性: 26.721806 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 2
• 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