5-(2-methylpropyl)-1'-(pyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 696127
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cnccc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cccnc1)nc[nH]2)C
• InChI: InChI=1S/C20H27N5O/c1-15(2)13-25-9-5-17-18(23-14-22-17)20(25)6-10-24(11-7-20)19(26)16-4-3-8-21-12-16/h3-4,8,12,14-15H,5-7,9-11,13H2,1-2H3,(H,22,23)
• InChIKey: HQZNQNBSFAYHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-1'-(pyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(2-methylpropyl)-1'-(pyridine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-(pyridin-3-ylcarbonyl)-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): -1.538247
• LogD (pH = 7.4): 0.03491146
• Log P: 0.97148544
• 摩尔折射率: 102.3507 cm^3
• 极化性: 38.916073 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: 0.85
• LOG S: -2.5
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3