5-ethyl-1'-(2-methylquinolin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 414518
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(c1c3c(nc(c1)C)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1cc(C)nc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C22H27N5/c1-3-27-11-8-19-21(24-15-23-19)22(27)9-12-26(13-10-22)20-14-16(2)25-18-7-5-4-6-17(18)20/h4-7,14-15H,3,8-13H2,1-2H3,(H,23,24)
• InChIKey: KESJIKDKFKTMML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(2-methylquinolin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(2-methylquinolin-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(2-methylquinolin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.58
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.6793921
• LogD (pH = 7.4): 0.4674562
• Log P: 2.400739
• 摩尔折射率: 109.5816 cm^3
• 极化性: 42.850513 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.955442
• 质子受体: 4