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

• ChemBase编号: 682768
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)C1CCCCC1
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C31CCN(CC3)C1CCCCC1)nc[nH]2
• InChI: InChI=1S/C17H28N4O2S/c1-24(22,23)21-10-7-15-16(19-13-18-15)17(21)8-11-20(12-9-17)14-5-3-2-4-6-14/h13-14H,2-12H2,1H3,(H,18,19)
• InChIKey: ZMBDOYPUFJZUNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.872832
• LogD (pH = 7.4): -0.9551022
• Log P: 0.38498956
• 摩尔折射率: 94.7081 cm^3
• 极化性: 37.585693 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.25
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1