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

• ChemBase编号: 431466
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(c1nccnc1C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1nccnc1C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H26N6O/c1-14-18(22-9-8-21-14)25-11-6-20(7-12-25)17-16(23-13-24-17)5-10-26(20)19(27)15-3-2-4-15/h8-9,13,15H,2-7,10-12H2,1H3,(H,23,24)
• InChIKey: JPARLHHKSLAXHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(3-methylpyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(3-methylpyrazin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(3-methylpyrazin-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): 0.041908395
• LogD (pH = 7.4): 0.48455155
• Log P: 0.49664816
• 摩尔折射率: 103.1828 cm^3
• 极化性: 38.97913 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: 1.31
• LOG S: -2.99
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2