(2S,4R)-4-hydroxy-1-(2,3,5,6-tetramethylbenzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 280442
• 分子式: C15H21NO5S
• 平均质量: 327.39594
• 单一同位素质量: 327.11404378
• SMILES: S(=O)(=O)(N1[C@H](C(=O)O)C[C@H](C1)O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O[C@@H]1C[C@H](N(C1)S(=O)(=O)c1c(C)c(C)cc(c1C)C)C(=O)O
• InChI: InChI=1S/C15H21NO5S/c1-8-5-9(2)11(4)14(10(8)3)22(20,21)16-7-12(17)6-13(16)15(18)19/h5,12-13,17H,6-7H2,1-4H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: WZTVCDXECCEDTN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-1-(2,3,5,6-tetramethylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-hydroxy-1-(2,3,5,6-tetramethylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-hydroxy-1-[(2,3,5,6-tetramethylphenyl)sulfonyl]pyrrolidine-2-carboxylic acid

登记号

• MDL号: MFCD09863524
• PubChem SID: 180665973
• PubChem CID: 6363597

理论计算性质

• Acid pKa: 3.4671156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0050877742
• LogD (pH = 7.4): -1.3565943
• Log P: 2.0283537
• 摩尔折射率: 82.8629 cm^3
• 极化性: 32.3604 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.29

产品相关信息

• 纯度: 95%