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

• ChemBase编号: 225057
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: C12C(=O)NC(NC1=O)(CC2c1ccc(N(C)C)cc1)C
• Canonical SMILES: O=C1NC2(C)NC(=O)C1C(C2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C15H19N3O2/c1-15-8-11(12(13(19)16-15)14(20)17-15)9-4-6-10(7-5-9)18(2)3/h4-7,11-12H,8H2,1-3H3,(H,16,19)(H,17,20)
• InChIKey: ALUSUZNWQCZZRV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280967
• PubChem CID: 52994446

理论计算性质

• Acid pKa: 11.21252
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6210095
• LogD (pH = 7.4): 0.71751195
• Log P: 0.718953
• 摩尔折射率: 76.8425 cm^3
• 极化性: 29.009144 Å^3
• 极化表面积: 61.44 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