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

• ChemBase编号: 773316
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1ncc(nc1)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cnc(cn1)C)nc[nH]2
• InChI: InChI=1S/C19H26N6O/c1-3-7-25-8-4-15-17(23-13-22-15)19(25)5-9-24(10-6-19)18(26)16-12-20-14(2)11-21-16/h11-13H,3-10H2,1-2H3,(H,22,23)
• InChIKey: HORDJPVCWFAFMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2791634
• LogD (pH = 7.4): -0.7433853
• Log P: -0.09393934
• 摩尔折射率: 99.9417 cm^3
• 极化性: 37.963043 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.27
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3