1'-(3-fluoropyridin-2-yl)-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 598130
• 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(c1ncccc1F)CC2
• Canonical SMILES: Fc1cccnc1N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H20FN5O2S/c1-25(23,24)22-8-4-13-14(20-11-19-13)16(22)5-9-21(10-6-16)15-12(17)3-2-7-18-15/h2-3,7,11H,4-6,8-10H2,1H3,(H,19,20)
• InChIKey: MSBLVPFIJQFZDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-fluoropyridin-2-yl)-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(3-fluoropyridin-2-yl)-5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(3-fluoropyridin-2-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): -0.46571517
• LogD (pH = 7.4): -0.015504069
• Log P: -0.0036737116
• 摩尔折射率: 92.5654 cm^3
• 极化性: 35.33334 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: 0.94
• LOG S: -2.67
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 1