6-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 645553
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1nc(C#N)ccc1)CC2
• Canonical SMILES: N#Cc1cccc(n1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H17N5O/c19-12-13-4-3-7-16(20-13)23-10-8-18(9-11-23)17(24)21-14-5-1-2-6-15(14)22-18/h1-7,22H,8-11H2,(H,21,24)
• InChIKey: UPFYFLBNBCCEKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-2-carbonitrile
• 别名: 6-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.149561
• LogD (pH = 7.4): 2.1498632
• Log P: 2.1498685
• 摩尔折射率: 94.0513 cm^3
• 极化性: 33.93308 Å^3
• 极化表面积: 81.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.07
• 极化表面积: 81.05 Å^2
• 可自由旋转的化学键: 1