5-(2-methylpropyl)-1'-(6-methylpyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 336520
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1nc(ccc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cccc(n1)C)nc[nH]2)C
• InChI: InChI=1S/C21H29N5O/c1-15(2)13-26-10-7-17-19(23-14-22-17)21(26)8-11-25(12-9-21)20(27)18-6-4-5-16(3)24-18/h4-6,14-15H,7-13H2,1-3H3,(H,22,23)
• InChIKey: SAWIGRIYSOXOQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0003916
• LogD (pH = 7.4): 0.56813496
• Log P: 1.4887059
• 摩尔折射率: 106.5702 cm^3
• 极化性: 40.68583 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.25
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3