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

• ChemBase编号: 651991
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)Cc1nc(ccc1)C
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cccc(n1)C)nc[nH]2
• InChI: InChI=1S/C20H27N5O2/c1-15-4-3-5-16(23-15)12-24-10-7-20(8-11-24)19-17(21-14-22-19)6-9-25(20)18(26)13-27-2/h3-5,14H,6-13H2,1-2H3,(H,21,22)
• InChIKey: NHFSWMOWAUVJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[(6-methylpyridin-2-yl)methyl]-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-methylpyridin-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-[(6-methylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3295403
• LogD (pH = 7.4): -0.6040486
• Log P: -0.36379856
• 摩尔折射率: 103.0713 cm^3
• 极化性: 39.829258 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.79
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4