5-methanesulfonyl-1'-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 542594
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C12H20N4O2S/c1-15-7-4-12(5-8-15)11-10(13-9-14-11)3-6-16(12)19(2,17)18/h9H,3-8H2,1-2H3,(H,13,14)
• InChIKey: OCXRPROSNVXOPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-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): -3.7379074
• LogD (pH = 7.4): -1.8424007
• Log P: -1.414281
• 摩尔折射率: 73.6939 cm^3
• 极化性: 29.130604 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -1.3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 0