2-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-6-methyl-4H-pyran-4-one

• ChemBase编号: 375720
• 分子式: C20H24N4O5
• 平均质量: 400.42836
• 单一同位素质量: 400.17466989
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cc(=O)cc(o1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc(=O)cc(o1)C)nc[nH]2
• InChI: InChI=1S/C20H24N4O5/c1-13-9-14(25)10-16(29-13)19(27)23-7-4-20(5-8-23)18-15(21-12-22-18)3-6-24(20)17(26)11-28-2/h9-10,12H,3-8,11H2,1-2H3,(H,21,22)
• InChIKey: ZDMDYLFUVCUUFY-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]carbonyl}-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-{[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-6-methylpyran-4-one
• 别名: 2-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-6-methyl-4H-pyran-4-one

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): -1.6668622
• LogD (pH = 7.4): -1.224416
• Log P: -1.2123225
• 摩尔折射率: 107.2337 cm^3
• 极化性: 39.747845 Å^3
• 极化表面积: 104.83 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: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.55
• 极化表面积: 108.74 Å^2
• 可自由旋转的化学键: 3