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

• ChemBase编号: 859130
• 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)c1ccncc1)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)c1ccncc1)nc[nH]2)C
• InChI: InChI=1S/C21H27N5O/c1-16(2)5-11-26-12-6-18-19(24-15-23-18)21(26)7-13-25(14-8-21)20(27)17-3-9-22-10-4-17/h3-5,9-10,15H,6-8,11-14H2,1-2H3,(H,23,24)
• InChIKey: RGHRJFSCJWDJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbut-2-en-1-yl)-1'-(pyridine-4-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-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-isonicotinoyl-5-(3-methylbut-2-en-1-yl)-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): -0.64659464
• LogD (pH = 7.4): 0.75180966
• Log P: 1.0884284
• 摩尔折射率: 107.7247 cm^3
• 极化性: 40.51503 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: 0.98
• LOG S: -2.7
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3