6-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-2-carbonitrile

• ChemBase编号: 560722
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: C12(C(=O)NCCN1C)CCN(c1nc(C#N)ccc1)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)c1cccc(n1)C#N
• InChI: InChI=1S/C15H19N5O/c1-19-10-7-17-14(21)15(19)5-8-20(9-6-15)13-4-2-3-12(11-16)18-13/h2-4H,5-10H2,1H3,(H,17,21)
• InChIKey: CMBULISYJKDSQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-2-carbonitrile
• 别名: 6-(1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.935228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.638674
• LogD (pH = 7.4): 0.58103406
• Log P: 0.6781664
• 摩尔折射率: 80.3182 cm^3
• 极化性: 30.267859 Å^3
• 极化表面积: 72.26 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: 1
• Log P: -0.48
• LOG S: -2.45
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 1