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

• ChemBase编号: 504291
• 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(c1c(C#N)cccn1)CC2
• Canonical SMILES: N#Cc1cccnc1N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H17N5O/c19-12-13-4-3-9-20-16(13)23-10-7-18(8-11-23)17(24)21-14-5-1-2-6-15(14)22-18/h1-6,9,22H,7-8,10-11H2,(H,21,24)
• InChIKey: NGTJKMZZXGOERP-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.763091
• LogD (pH = 7.4): 1.7640051
• Log P: 1.764018
• 摩尔折射率: 94.4233 cm^3
• 极化性: 33.929047 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: 1.67
• LOG S: -3.22
• 极化表面积: 81.05 Å^2
• 可自由旋转的化学键: 1