1'-(8-methoxy-4-methylquinolin-2-yl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 726935
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(c1nc3c(c(c1)C)cccc3OC)CC2
• Canonical SMILES: COc1cccc2c1nc(cc2C)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H27N5O/c1-15-13-19(25-20-16(15)5-4-6-18(20)28-3)27-11-8-22(9-12-27)21-17(23-14-24-21)7-10-26(22)2/h4-6,13-14H,7-12H2,1-3H3,(H,23,24)
• InChIKey: PPCWQUSLBCKPQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(8-methoxy-4-methylquinolin-2-yl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(8-methoxy-4-methylquinolin-2-yl)-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(8-methoxy-4-methylquinolin-2-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: 12.955621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97715276
• LogD (pH = 7.4): 2.4646358
• Log P: 2.8627684
• 摩尔折射率: 112.0594 cm^3
• 极化性: 43.504524 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.11
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 2