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

• ChemBase编号: 369651
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(N2CCC3(N(Cc4ncc[nH]4)CCC3)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1cc(N2CCC3(CC2)CCCN3Cc2ncc[nH]2)c2c(n1)cccc2
• InChI: InChI=1S/C22H27N5/c1-17-15-20(18-5-2-3-6-19(18)25-17)26-13-8-22(9-14-26)7-4-12-27(22)16-21-23-10-11-24-21/h2-3,5-6,10-11,15H,4,7-9,12-14,16H2,1H3,(H,23,24)
• InChIKey: BSFVCGISSZSADS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8875287
• LogD (pH = 7.4): 0.35560706
• Log P: 2.4058564
• 摩尔折射率: 108.7755 cm^3
• 极化性: 42.93371 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.55
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3