1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 254473
• 分子式: C9H13N3O3
• 平均质量: 211.21782
• 单一同位素质量: 211.09569129
• SMILES: n1c(noc1C)CN1C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1Cc1noc(n1)C
• InChI: InChI=1S/C9H13N3O3/c1-6-10-8(11-15-6)5-12-4-2-3-7(12)9(13)14/h7H,2-5H2,1H3,(H,13,14)
• InChIKey: DWDSOXNYCMWFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid

登记号

• MDL号: MFCD08443523
• PubChem SID: 164310383
• PubChem CID: 16770226

理论计算性质

• Acid pKa: 2.805776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.447733
• LogD (pH = 7.4): -2.7664638
• Log P: -1.2193536
• 摩尔折射率: 52.5391 cm^3
• 极化性: 19.691605 Å^3
• 极化表面积: 79.46 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): -2.148

产品相关信息

• 纯度: 95%