1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]

• ChemBase编号: 122363
• 分子式: C11H17N3
• 平均质量: 191.27278
• 单一同位素质量: 191.14224756
• SMILES: c12nc[nH]c1CCNC12CCCCC1
• Canonical SMILES: C1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C11H17N3/c1-2-5-11(6-3-1)10-9(4-7-14-11)12-8-13-10/h8,14H,1-7H2,(H,12,13)
• InChIKey: XKIAHMSAUTZOBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]; 3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]
• IUPAC传统名: 1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]; 3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]
• 别名: 1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]; 3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]

登记号

• CAS号: 18096-45-2
• MDL号: MFCD08741858
• PubChem SID: 162216716
• PubChem CID: 12397494

理论计算性质

• Acid pKa: 13.590181
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.9730963
• LogD (pH = 7.4): -0.2771339
• Log P: 1.1258769
• 摩尔折射率: 55.7739 cm^3
• 极化性: 21.862555 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 0
• 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