4,6-dimethyl-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile

• ChemBase编号: 336196
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC2(CC1)NCCNC2=O)C
• InChI: InChI=1S/C16H21N5O/c1-11-9-12(2)20-14(13(11)10-17)21-7-3-16(4-8-21)15(22)18-5-6-19-16/h9,19H,3-8H2,1-2H3,(H,18,22)
• InChIKey: RQRMLJCPEUJPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.055843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1358045
• LogD (pH = 7.4): 0.36114818
• Log P: 0.5540597
• 摩尔折射率: 85.0282 cm^3
• 极化性: 31.950014 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: 0.22
• LOG S: -3.15
• 极化表面积: 81.05 Å^2
• 可自由旋转的化学键: 1