2-methoxy-4-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carbonitrile

• ChemBase编号: 776887
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(N2CC3(N(CC2)C)CCC(=O)NCC3)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C17H23N5O2/c1-21-9-10-22(12-17(21)5-3-15(23)19-8-6-17)14-4-7-20-16(24-2)13(14)11-18/h4,7H,3,5-6,8-10,12H2,1-2H3,(H,19,23)
• InChIKey: TYXLUWRRZACZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.149217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2849345
• LogD (pH = 7.4): -0.5113114
• Log P: 0.29598057
• 摩尔折射率: 91.5922 cm^3
• 极化性: 34.63606 Å^3
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.59
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 2