6-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-2-carbonitrile

• ChemBase编号: 753082
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(c2nc(C#N)ccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: N#Cc1cccc(n1)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C16H21N5O/c1-20-9-10-21(14-4-2-3-13(11-17)19-14)12-16(20)6-5-15(22)18-8-7-16/h2-4H,5-10,12H2,1H3,(H,18,22)
• InChIKey: PKABMPQPMSNSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-2-carbonitrile
• 别名: 6-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 13.423601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0115793
• LogD (pH = 7.4): -0.25558624
• Log P: 0.83950216
• 摩尔折射率: 84.757 cm^3
• 极化性: 32.10588 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: -0.13
• LOG S: -2.85
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 1