4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 184558
• 分子式: C12H14N2O3S
• 平均质量: 266.31616
• 单一同位素质量: 266.07251332
• SMILES: N1(C(=S)Nc2ccccc2)C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=S)Nc1ccccc1
• InChI: InChI=1S/C12H14N2O3S/c15-9-6-10(11(16)17)14(7-9)12(18)13-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,18)(H,16,17)
• InChIKey: SXSUDRGUXPALIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164240468
• PubChem CID: 2872333

理论计算性质

• Acid pKa: 3.990846
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.35565516
• LogD (pH = 7.4): -2.0060759
• Log P: 1.1626718
• 摩尔折射率: 72.0708 cm^3
• 极化性: 27.500093 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds