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

• ChemBase编号: 413400
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(Cc1cc([nH]c1)C#N)CC2
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C17H22N6O2S/c1-26(24,25)23-5-2-15-16(21-12-20-15)17(23)3-6-22(7-4-17)11-13-8-14(9-18)19-10-13/h8,10,12,19H,2-7,11H2,1H3,(H,20,21)
• InChIKey: OIGDSLKKNVWDOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.311011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.940992
• LogD (pH = 7.4): -1.1352786
• Log P: -0.8338264
• 摩尔折射率: 98.6644 cm^3
• 极化性: 38.266533 Å^3
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.51
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 2