3-methyl-2-{3-oxo-2H,3H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-2-yl}butanoic acid

• ChemBase编号: 236974
• 分子式: C10H15N3O4
• 平均质量: 241.2438
• 单一同位素质量: 241.10625598
• SMILES: n1(c(=O)n2c(n1)COCC2)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(n1nc2n(c1=O)CCOC2)C(=O)O)C
• InChI: InChI=1S/C10H15N3O4/c1-6(2)8(9(14)15)13-10(16)12-3-4-17-5-7(12)11-13/h6,8H,3-5H2,1-2H3,(H,14,15)
• InChIKey: XYIPYVRMZFEAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{3-oxo-2H,3H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-2-yl}butanoic acid
• IUPAC传统名: 3-methyl-2-{3-oxo-5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-2-yl}butanoic acid
• 别名: 3-methyl-2-{3-oxo-2H,3H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-2-yl}butanoic acid

登记号

• MDL号: MFCD22196650
• PubChem SID: 164292884
• PubChem CID: 71755825

理论计算性质

• Acid pKa: 3.6757064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3461846
• LogD (pH = 7.4): -2.839008
• Log P: 0.47609
• 摩尔折射率: 57.0175 cm^3
• 极化性: 22.154495 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.131

产品相关信息

• 纯度: 95%