1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 506221
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C(n1nccc1)CC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(n1cccn1)CC)nc[nH]2
• InChI: InChI=1S/C20H28N6O3/c1-3-16(26-9-4-8-23-26)19(28)24-11-6-20(7-12-24)18-15(21-14-22-18)5-10-25(20)17(27)13-29-2/h4,8-9,14,16H,3,5-7,10-13H2,1-2H3,(H,21,22)
• InChIKey: MCEIWUVBCUGGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 5-(methoxyacetyl)-1'-[2-(1H-pyrazol-1-yl)butanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1174693
• LogD (pH = 7.4): -0.6749203
• Log P: -0.66282547
• 摩尔折射率: 118.2377 cm^3
• 极化性: 41.032265 Å^3
• 极化表面积: 96.35 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.69
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5