1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 344610
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(c(nc[nH]1)C)CN1C2(CCN(c3cc4c(nccc4)cc3)CC2)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC21CCN(CC2)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H27N5/c1-17-21(25-16-24-17)15-27-11-3-7-22(27)8-12-26(13-9-22)19-5-6-20-18(14-19)4-2-10-23-20/h2,4-6,10,14,16H,3,7-9,11-13,15H2,1H3,(H,24,25)
• InChIKey: IOXOQCKLMXOANK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane
• 别名: 6-{1-[(4-methyl-1H-imidazol-5-yl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}quinoline

理论计算性质

Provided by Chembridge

• LOG S: -2.7
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.19

JChem

• 摩尔折射率: 109.326 cm^3
• 极化性: 42.93829 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
• Acid pKa: 14.055237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2807233
• LogD (pH = 7.4): 0.52836496
• Log P: 2.252691