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

• ChemBase编号: 336243
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1ncc(nc1)O)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnc(cn1)O)nc[nH]2
• InChI: InChI=1S/C17H20N6O3/c1-11(24)23-5-2-12-15(21-10-20-12)17(23)3-6-22(7-4-17)16(26)13-8-19-14(25)9-18-13/h8-10H,2-7H2,1H3,(H,19,25)(H,20,21)
• InChIKey: PWPKIZAKGJDFIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-hydroxypyrazine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(5-hydroxypyrazine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-[(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.695179
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0414371
• LogD (pH = 7.4): -1.6011064
• Log P: -1.5868533
• 摩尔折射率: 92.6432 cm^3
• 极化性: 34.824074 Å^3
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.76
• LOG S: -1.6
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 1