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

• ChemBase编号: 469254
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nccnc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1nccnc1)nc[nH]2
• InChI: InChI=1S/C17H22N6O/c1-2-15(24)23-8-3-13-16(21-12-20-13)17(23)4-9-22(10-5-17)14-11-18-6-7-19-14/h6-7,11-12H,2-5,8-10H2,1H3,(H,20,21)
• InChIKey: IGEFYAWXERGESQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(pyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(pyrazin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 5-propionyl-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: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61321926
• LogD (pH = 7.4): -0.17064683
• Log P: -0.15855104
• 摩尔折射率: 91.218 cm^3
• 极化性: 34.264713 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: 0.45
• LOG S: -1.97
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2