2-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)benzonitrile

• ChemBase编号: 681184
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H23N5O2/c23-13-16-3-1-2-4-17(16)21(29)26-11-8-22(9-12-26)19-18(24-14-25-19)7-10-27(22)20(28)15-5-6-15/h1-4,14-15H,5-12H2,(H,24,25)
• InChIKey: SJLIIFSOJBHKIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35308787
• LogD (pH = 7.4): 0.7955471
• Log P: 0.8076414
• 摩尔折射率: 108.1554 cm^3
• 极化性: 40.695915 Å^3
• 极化表面积: 93.09 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: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -3.38
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2