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

• ChemBase编号: 225029
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(C2C3C(=O)NC(NC3=O)(C2)C)cn(c2c1cccc2)C
• Canonical SMILES: O=C1NC2(C)NC(=O)C1C(C2)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C16H17N3O2/c1-16-7-10(13(14(20)17-16)15(21)18-16)11-8-19(2)12-6-4-3-5-9(11)12/h3-6,8,10,13H,7H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: FAKHJZZOEGKTBK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280939
• PubChem CID: 52994436

理论计算性质

• Acid pKa: 11.189388
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.93334645
• LogD (pH = 7.4): 0.9332845
• Log P: 0.9333472
• 摩尔折射率: 78.3971 cm^3
• 极化性: 31.135803 Å^3
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds