6-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyrazine-2-carboxylic acid

• ChemBase编号: 378442
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1c(C(=O)O)cncc1N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1cncc(n1)C(=O)O
• InChI: InChI=1S/C17H25N5O3/c1-3-21-7-6-17(5-4-15(21)23)12-22(9-8-20(17)2)14-11-18-10-13(19-14)16(24)25/h10-11H,3-9,12H2,1-2H3,(H,24,25)
• InChIKey: GCHAXLNPBPMNCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyrazine-2-carboxylic acid
• IUPAC传统名: 6-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyrazine-2-carboxylic acid
• 别名: 6-(9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-2-pyrazinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.063022
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7138162
• LogD (pH = 7.4): -2.7681396
• Log P: -2.7069912
• 摩尔折射率: 93.78 cm^3
• 极化性: 35.446133 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.13
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3