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

• ChemBase编号: 579252
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1nccnc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnccn1)nc[nH]2
• InChI: InChI=1S/C18H22N6O3/c1-27-11-15(25)24-7-2-13-16(22-12-21-13)18(24)3-8-23(9-4-18)17(26)14-10-19-5-6-20-14/h5-6,10,12H,2-4,7-9,11H2,1H3,(H,21,22)
• InChIKey: FAIZQGHDNZNFSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(pyrazine-2-carbonyl)-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'-(pyrazine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-(pyrazin-2-ylcarbonyl)-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): -2.5064065
• LogD (pH = 7.4): -2.0639606
• Log P: -2.051867
• 摩尔折射率: 96.8022 cm^3
• 极化性: 36.730362 Å^3
• 极化表面积: 104.31 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: 6
• 质子供体: 1
• Log P: -1.52
• LOG S: -1.91
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 3