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

• ChemBase编号: 444011
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: S(=O)(=O)(N1CCC2(c3nc[nH]c3CCN2)CC1)C
• Canonical SMILES: CS(=O)(=O)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C11H18N4O2S/c1-18(16,17)15-6-3-11(4-7-15)10-9(2-5-14-11)12-8-13-10/h8,14H,2-7H2,1H3,(H,12,13)
• InChIKey: QBSGTMILGFIIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.960191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.212783
• LogD (pH = 7.4): -2.6550715
• Log P: -1.797329
• 摩尔折射率: 68.3992 cm^3
• 极化性: 27.2255 Å^3
• 极化表面积: 78.09 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: 2
• Log P: -1.59
• LOG S: -0.12
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 0