1'-(6,8-dimethylquinolin-4-yl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 730646
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(c1c3c(c(cc(c3)C)C)ncc1)CC2
• Canonical SMILES: Cc1cc(C)c2c(c1)c(ccn2)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H27N5/c1-15-12-16(2)20-17(13-15)19(4-8-23-20)27-10-6-22(7-11-27)21-18(24-14-25-21)5-9-26(22)3/h4,8,12-14H,5-7,9-11H2,1-3H3,(H,24,25)
• InChIKey: GZTXLMQXIWXLAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(6,8-dimethylquinolin-4-yl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(6,8-dimethylquinolin-4-yl)-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(6,8-dimethylquinolin-4-yl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4384813
• LogD (pH = 7.4): 1.6366014
• Log P: 2.9394035
• 摩尔折射率: 110.3239 cm^3
• 极化性: 42.77086 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.52
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 1