2-(4-methyl-1H-imidazol-5-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}-1H-imidazole

• ChemBase编号: 697738
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(c2c(nc[nH]2)C)n(C2CC3(OC2)CCCC3)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1C1COC2(C1)CCCC2
• InChI: InChI=1S/C15H20N4O/c1-11-13(18-10-17-11)14-16-6-7-19(14)12-8-15(20-9-12)4-2-3-5-15/h6-7,10,12H,2-5,8-9H2,1H3,(H,17,18)
• InChIKey: HZYXEGLRRQVNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazol-5-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}-1H-imidazole
• IUPAC传统名: 2-(5-methyl-3H-imidazol-4-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}imidazole
• 别名: 5'-methyl-1-(1-oxaspiro[4.4]non-3-yl)-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.182894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69928706
• LogD (pH = 7.4): 1.2023631
• Log P: 1.2158203
• 摩尔折射率: 86.3478 cm^3
• 极化性: 29.870071 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.73
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2