2-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 482057
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1nc(c(cc1C#N)C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1nc(C)c(cc1C#N)C)nc[nH]2
• InChI: InChI=1S/C21H26N6O2/c1-14-10-16(11-22)20(25-15(14)2)26-8-5-21(6-9-26)19-17(23-13-24-19)4-7-27(21)18(28)12-29-3/h10,13H,4-9,12H2,1-3H3,(H,23,24)
• InChIKey: PZAKNNSNNWPTDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21971735
• LogD (pH = 7.4): 0.6731167
• Log P: 0.6853517
• 摩尔折射率: 110.5557 cm^3
• 极化性: 41.22163 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.43
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 3