2-methoxy-1-[1'-(6-methylpyridazin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 547068
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1nnc(cc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1ccc(nn1)C)nc[nH]2
• InChI: InChI=1S/C18H24N6O2/c1-13-3-4-15(22-21-13)23-9-6-18(7-10-23)17-14(19-12-20-17)5-8-24(18)16(25)11-26-2/h3-4,12H,5-11H2,1-2H3,(H,19,20)
• InChIKey: JZFFUWJXVMHEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(6-methylpyridazin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1'-(6-methylpyridazin-3-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-(6-methylpyridazin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1522086
• LogD (pH = 7.4): -0.67647076
• Log P: -0.6639358
• 摩尔折射率: 99.6562 cm^3
• 极化性: 36.750835 Å^3
• 极化表面积: 87.24 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: -0.27
• LOG S: -2.88
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3