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

• ChemBase编号: 356851
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)c1ncccc1)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)c1ccccn1)nc[nH]2)C
• InChI: InChI=1S/C21H27N5O/c1-16(2)6-11-26-12-7-17-19(24-15-23-17)21(26)8-13-25(14-9-21)20(27)18-5-3-4-10-22-18/h3-6,10,15H,7-9,11-14H2,1-2H3,(H,23,24)
• InChIKey: WCPIMNZNGOQCQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbut-2-en-1-yl)-1'-(pyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(3-methylbut-2-en-1-yl)-1'-(pyridine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(3-methylbut-2-en-1-yl)-1'-(pyridin-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22696626
• LogD (pH = 7.4): 1.1547021
• Log P: 1.4742787
• 摩尔折射率: 107.3527 cm^3
• 极化性: 40.520657 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: 1.36
• LOG S: -3.03
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3