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

• ChemBase编号: 236975
• 分子式: C11H17N3O4
• 平均质量: 255.27038
• 单一同位素质量: 255.12190604
• SMILES: n1(c(=O)n2c(n1)COCC2)C(C(=O)O)C(CC)C
• Canonical SMILES: CCC(C(n1nc2n(c1=O)CCOC2)C(=O)O)C
• InChI: InChI=1S/C11H17N3O4/c1-3-7(2)9(10(15)16)14-11(17)13-4-5-18-6-8(13)12-14/h7,9H,3-6H2,1-2H3,(H,15,16)
• InChIKey: RZKJQEQMGBQMHG-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}pentanoic acid
• IUPAC传统名: 3-methyl-2-{3-oxo-5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-2-yl}pentanoic acid
• 别名: 3-methyl-2-{3-oxo-2H,3H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-2-yl}pentanoic acid

登记号

• MDL号: MFCD22196651
• PubChem SID: 164292885
• PubChem CID: 71755826

理论计算性质

• Acid pKa: 3.753157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82678926
• LogD (pH = 7.4): -2.3626113
• Log P: 0.92065865
• 摩尔折射率: 61.6185 cm^3
• 极化性: 23.970243 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.66

产品相关信息

• 纯度: 95%