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

• ChemBase编号: 758714
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1ncc(nc1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnc(cn1)C)nc[nH]2
• InChI: InChI=1S/C19H24N6O2/c1-3-16(26)25-7-4-14-17(23-12-22-14)19(25)5-8-24(9-6-19)18(27)15-11-20-13(2)10-21-15/h10-12H,3-9H2,1-2H3,(H,22,23)
• InChIKey: AGUOTFLXKUEAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-methylpyrazine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(5-methylpyrazine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(5-methylpyrazin-2-yl)carbonyl]-5-propionyl-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): -1.5003959
• LogD (pH = 7.4): -1.0579339
• Log P: -1.0458395
• 摩尔折射率: 99.5672 cm^3
• 极化性: 37.75911 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.84
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2