1'-(5-bromofuran-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 218931
• 分子式: C15H17BrN4O2
• 平均质量: 365.22508
• 单一同位素质量: 364.0534878
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)c1oc(cc1)Br)CC3
• Canonical SMILES: Brc1ccc(o1)C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C15H17BrN4O2/c16-12-2-1-11(22-12)14(21)20-7-4-15(5-8-20)13-10(3-6-19-15)17-9-18-13/h1-2,9,19H,3-8H2,(H,17,18)
• InChIKey: IFJJPMJHTGWLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-bromofuran-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-bromofuran-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

登记号

• PubChem SID: 164274841
• PubChem CID: 16408870

理论计算性质

• Acid pKa: 12.960203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3265772
• LogD (pH = 7.4): -0.7688595
• Log P: 0.09116149
• 摩尔折射率: 85.2644 cm^3
• 极化性: 32.30374 Å^3
• 极化表面积: 74.16 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