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

• ChemBase编号: 760515
• 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(c1nccc(C#N)c1)CC2
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C17H20N6O2S/c1-26(24,25)23-7-3-14-16(21-12-20-14)17(23)4-8-22(9-5-17)15-10-13(11-18)2-6-19-15/h2,6,10,12H,3-5,7-9H2,1H3,(H,20,21)
• InChIKey: JRBYSFOTZKPXPD-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.7354394
• LogD (pH = 7.4): -0.3018928
• Log P: -0.29027945
• 摩尔折射率: 98.0706 cm^3
• 极化性: 37.447388 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: 0.29
• LOG S: -3.74
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 1