2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile

• ChemBase编号: 681127
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: N1(c2nccc(C#N)c2)CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C14H17N5O/c15-10-11-1-4-16-12(9-11)19-7-2-14(3-8-19)13(20)17-5-6-18-14/h1,4,9,18H,2-3,5-8H2,(H,17,20)
• InChIKey: CBBPITWAFLCKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• 别名: 2-(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 12.836705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7352071
• LogD (pH = 7.4): -0.2832464
• Log P: -0.09073188
• 摩尔折射率: 75.3955 cm^3
• 极化性: 28.42478 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: 4
• 质子供体: 2
• Log P: -0.98
• LOG S: -1.92
• 极化表面积: 81.05 Å^2
• 可自由旋转的化学键: 1