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

• ChemBase编号: 392079
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1nccnc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1cnccn1)nc[nH]2
• InChI: InChI=1S/C17H22N6O2/c1-25-11-15(24)23-7-2-13-16(21-12-20-13)17(23)3-8-22(9-4-17)14-10-18-5-6-19-14/h5-6,10,12H,2-4,7-9,11H2,1H3,(H,20,21)
• InChIKey: WFDGWHOHBCSVES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(pyrazin-2-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'-(pyrazin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-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: 12.349955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.487861
• LogD (pH = 7.4): -1.0453035
• Log P: -1.0332084
• 摩尔折射率: 93.0445 cm^3
• 极化性: 34.984303 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: -0.19
• LOG S: -2.84
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3