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

• ChemBase编号: 633150
• 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(CC2)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H27N5O/c1-26-11-8-18-21(24-15-23-18)22(26)9-12-27(13-10-22)14-17-7-6-16-4-3-5-19(28-2)20(16)25-17/h3-7,15H,8-14H2,1-2H3,(H,23,24)
• InChIKey: XOPWGMOYEHWZRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(8-methoxyquinolin-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(8-methoxyquinolin-2-yl)methyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(8-methoxyquinolin-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8962537
• LogD (pH = 7.4): 0.783931
• Log P: 1.6697143
• 摩尔折射率: 110.2966 cm^3
• 极化性: 43.98494 Å^3
• 极化表面积: 57.28 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.88
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 3