1'-(3-fluoropyridin-4-yl)-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 607131
• 分子式: C16H20FN5O2S
• 平均质量: 365.4257032
• 单一同位素质量: 365.13217413
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(c1c(F)cncc1)CC2
• Canonical SMILES: Fc1cnccc1N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H20FN5O2S/c1-25(23,24)22-7-3-13-15(20-11-19-13)16(22)4-8-21(9-5-16)14-2-6-18-10-12(14)17/h2,6,10-11H,3-5,7-9H2,1H3,(H,19,20)
• InChIKey: REWZGGOWJXBIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-fluoropyridin-4-yl)-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(3-fluoropyridin-4-yl)-5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(3-fluoropyridin-4-yl)-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.337817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.722106
• LogD (pH = 7.4): -0.64453554
• Log P: -0.59813124
• 摩尔折射率: 92.2519 cm^3
• 极化性: 35.329132 Å^3
• 极化表面积: 82.19 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: 0.87
• LOG S: -2.61
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 1