1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 612229
• 分子式: C10H13N3O5
• 平均质量: 255.22732
• 单一同位素质量: 255.08552053
• SMILES: c1(nonc1C)OCCN1C(=O)CC(C(=O)O)C1
• Canonical SMILES: Cc1nonc1OCCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C10H13N3O5/c1-6-9(12-18-11-6)17-3-2-13-5-7(10(15)16)4-8(13)14/h7H,2-5H2,1H3,(H,15,16)
• InChIKey: PNIPNTCGSWFFDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6972685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8200054
• LogD (pH = 7.4): -4.325131
• Log P: -1.0185586
• 摩尔折射率: 59.0683 cm^3
• 极化性: 22.07852 Å^3
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.29
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 5