4-(1H-imidazol-1-yl)-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-1-one

• ChemBase编号: 755913
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CCCn1cncc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCCn1cncc1)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-2-17(27)26-10-5-16-19(23-14-22-16)20(26)6-11-25(12-7-20)18(28)4-3-9-24-13-8-21-15-24/h8,13-15H,2-7,9-12H2,1H3,(H,22,23)
• InChIKey: ADYTYAFREHOSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-1-one
• IUPAC传统名: 4-(imidazol-1-yl)-1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-1-one
• 别名: 1'-[4-(1H-imidazol-1-yl)butanoyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6638542
• LogD (pH = 7.4): -0.7572274
• Log P: -0.67643476
• 摩尔折射率: 105.7958 cm^3
• 极化性: 40.317196 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.37
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5