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

• ChemBase编号: 494060
• 分子式: C17H26N4O5S
• 平均质量: 398.47714
• 单一同位素质量: 398.16239095
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CS(=O)(=O)CC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CS(=O)(=O)CC)nc[nH]2
• InChI: InChI=1S/C17H26N4O5S/c1-3-27(24,25)11-15(23)20-8-5-17(6-9-20)16-13(18-12-19-16)4-7-21(17)14(22)10-26-2/h12H,3-11H2,1-2H3,(H,18,19)
• InChIKey: HDYLZUYSRIVHSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.534316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9455657
• LogD (pH = 7.4): -2.5334988
• Log P: -2.490625
• 摩尔折射率: 99.208 cm^3
• 极化性: 38.889988 Å^3
• 极化表面积: 112.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -3.55
• 极化表面积: 112.67 Å^2
• 可自由旋转的化学键: 5