5-cyclobutanecarbonyl-1'-(pyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 493255
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(c1nccnc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1cnccn1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C19H24N6O/c26-18(14-2-1-3-14)25-9-4-15-17(23-13-22-15)19(25)5-10-24(11-6-19)16-12-20-7-8-21-16/h7-8,12-14H,1-6,9-11H2,(H,22,23)
• InChIKey: UDJNAWMUIZUSBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.089389354
• LogD (pH = 7.4): 0.3531823
• Log P: 0.365278
• 摩尔折射率: 98.5913 cm^3
• 极化性: 37.21658 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 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: 78.01 Å^2
• 可自由旋转的化学键: 2