1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 825471
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c(nc[nH]1)C)CN1C2(CCN(c3nc4c(nc3)cccc4)CC2)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC21CCN(CC2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H26N6/c1-16-19(24-15-23-16)14-27-10-4-7-21(27)8-11-26(12-9-21)20-13-22-17-5-2-3-6-18(17)25-20/h2-3,5-6,13,15H,4,7-12,14H2,1H3,(H,23,24)
• InChIKey: PIEOGARJYHSYNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}quinoxaline

理论计算性质

JChem

• Acid pKa: 14.055235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2647185
• LogD (pH = 7.4): 0.5226951
• Log P: 2.0153265
• 摩尔折射率: 107.1106 cm^3
• 极化性: 42.024826 Å^3
• 极化表面积: 60.94 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.91
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3