5-methyl-1'-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 745657
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1scc3c1OCCO3)nc[nH]2
• InChI: InChI=1S/C18H22N4O3S/c1-21-5-2-12-16(20-11-19-12)18(21)3-6-22(7-4-18)17(23)15-14-13(10-26-15)24-8-9-25-14/h10-11H,2-9H2,1H3,(H,19,20)
• InChIKey: SPAJBPRNDODIBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2911838
• LogD (pH = 7.4): 0.071406476
• Log P: 0.37086856
• 摩尔折射率: 98.6107 cm^3
• 极化性: 37.331882 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 1