6-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 568093
• 分子式: C19H24N6O4
• 平均质量: 400.43166
• 单一同位素质量: 400.18590328
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1nn(c(=O)cc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(=O)n(n1)C)nc[nH]2
• InChI: InChI=1S/C19H24N6O4/c1-23-15(26)4-3-14(22-23)18(28)24-9-6-19(7-10-24)17-13(20-12-21-17)5-8-25(19)16(27)11-29-2/h3-4,12H,5-11H2,1-2H3,(H,20,21)
• InChIKey: IGUCIQJXLWEARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-2-methylpyridazin-3-one
• 别名: 6-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-2-methylpyridazin-3(2H)-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): -2.201368
• LogD (pH = 7.4): -1.7589222
• Log P: -1.7468287
• 摩尔折射率: 105.3028 cm^3
• 极化性: 39.340145 Å^3
• 极化表面积: 111.2 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: -2.23
• LOG S: -1.52
• 极化表面积: 113.42 Å^2
• 可自由旋转的化学键: 3