5-oxo-1-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 407517
• 分子式: C13H13N3O4S
• 平均质量: 307.32502
• 单一同位素质量: 307.06267691
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1nc(on1)Cc1sccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C13H13N3O4S/c17-12-4-8(13(18)19)6-16(12)7-10-14-11(20-15-10)5-9-2-1-3-21-9/h1-3,8H,4-7H2,(H,18,19)
• InChIKey: VKRXAADOCWADMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7452507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72954506
• LogD (pH = 7.4): -2.2942588
• Log P: 1.0264909
• 摩尔折射率: 74.0324 cm^3
• 极化性: 27.713068 Å^3
• 极化表面积: 96.53 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.83
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5