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

• ChemBase编号: 476530
• 分子式: C26H35N5
• 平均质量: 417.5896
• 单一同位素质量: 417.28924615
• SMILES: c1(N2CCC3(N(Cc4nc([nH]c4)CCCC)CCC3)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC21CCN(CC2)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C26H35N5/c1-3-4-10-25-27-18-21(29-25)19-31-14-7-11-26(31)12-15-30(16-13-26)24-17-20(2)28-23-9-6-5-8-22(23)24/h5-6,8-9,17-18H,3-4,7,10-16,19H2,1-2H3,(H,27,29)
• InChIKey: PQMUTHPUOKDLHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57075876
• LogD (pH = 7.4): 1.6752971
• Log P: 4.1268997
• 摩尔折射率: 127.1959 cm^3
• 极化性: 50.237167 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.72
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6