2-(4-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 686650
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(C(=O)N2CCN(c3c(C#N)cccn3)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)C1CC(=O)OC21CCCCC2
• InChI: InChI=1S/C20H24N4O3/c21-14-15-5-4-8-22-18(15)23-9-11-24(12-10-23)19(26)16-13-17(25)27-20(16)6-2-1-3-7-20/h4-5,8,16H,1-3,6-7,9-13H2
• InChIKey: JSYXVQKECNQOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 2-{4-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.246534
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8618951
• LogD (pH = 7.4): 1.8627621
• Log P: 1.8627732
• 摩尔折射率: 99.3402 cm^3
• 极化性: 38.010746 Å^3
• 极化表面积: 86.53 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: 0
• Log P: 0.92
• LOG S: -2.94
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 2