2-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carbonitrile

• ChemBase编号: 599157
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(c1c(C#N)cccn1)CC2
• Canonical SMILES: N#Cc1cccnc1N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C21H24N6O/c22-13-16-5-2-9-23-19(16)26-11-7-21(8-12-26)18-17(24-14-25-18)6-10-27(21)20(28)15-3-1-4-15/h2,5,9,14-15H,1,3-4,6-8,10-12H2,(H,24,25)
• InChIKey: VJQMWAXGJJXMPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carbonitrile
• 别名: 2-[5-(cyclobutylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9835652
• LogD (pH = 7.4): 1.4269407
• Log P: 1.4390466
• 摩尔折射率: 106.4698 cm^3
• 极化性: 39.938816 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.4
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 2