5-cyclobutanecarbonyl-1'-(pyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 463808
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1cnccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cccnc1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H25N5O2/c27-19(16-5-2-9-22-13-16)25-11-7-21(8-12-25)18-17(23-14-24-18)6-10-26(21)20(28)15-3-1-4-15/h2,5,9,13-15H,1,3-4,6-8,10-12H2,(H,23,24)
• InChIKey: DMKLPNIGMFZZHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(pyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(pyridine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(pyridin-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

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): -0.2810583
• LogD (pH = 7.4): 0.16628449
• Log P: 0.17844146
• 摩尔折射率: 104.8779 cm^3
• 极化性: 39.81015 Å^3
• 极化表面积: 82.19 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: -0.08
• LOG S: -3.21
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2