6-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-2-carbonitrile

• ChemBase编号: 324322
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(c1nc(C#N)ccc1)CC2
• Canonical SMILES: N#Cc1cccc(n1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C17H20N6O2S/c1-26(24,25)23-8-5-14-16(20-12-19-14)17(23)6-9-22(10-7-17)15-4-2-3-13(11-18)21-15/h2-4,12H,5-10H2,1H3,(H,19,20)
• InChIKey: QGWLQGIDMUHMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-2-carbonitrile
• 别名: 6-[5-(methylsulfonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.337817
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34970388
• LogD (pH = 7.4): 0.08395611
• Log P: 0.09557086
• 摩尔折射率: 97.6986 cm^3
• 极化性: 37.45324 Å^3
• 极化表面积: 105.98 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.52
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 1