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

• ChemBase编号: 538677
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1cc([nH]c1)C#N)CC2
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C21H26N6O/c22-11-17-10-15(12-23-17)13-26-8-5-21(6-9-26)19-18(24-14-25-19)4-7-27(21)20(28)16-2-1-3-16/h10,12,14,16,23H,1-9,13H2,(H,24,25)
• InChIKey: XXTOYFPBGUBZMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-cyclobutanecarbonyl-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-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-1H-pyrrole-2-carbonitrile
• 别名: 4-{[5-(cyclobutylcarbonyl)-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: 12.322436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.634559
• LogD (pH = 7.4): 0.3139525
• Log P: 0.89549965
• 摩尔折射率: 107.0636 cm^3
• 极化性: 40.765408 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.95
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 3