5-methanesulfonyl-1'-[(5-methylfuran-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 636774
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(o1)CN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C17H24N4O3S/c1-13-3-4-14(24-13)11-20-9-6-17(7-10-20)16-15(18-12-19-16)5-8-21(17)25(2,22)23/h3-4,12H,5-11H2,1-2H3,(H,18,19)
• InChIKey: XEFHXCNQMXFTHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-[(5-methylfuran-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-[(5-methylfuran-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-methyl-2-furyl)methyl]-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.3378315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7833045
• LogD (pH = 7.4): -0.8741525
• Log P: -0.4299999
• 摩尔折射率: 95.8471 cm^3
• 极化性: 37.35767 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.47
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2