(2S,3S,5R)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid

• ChemBase编号: 1997
• 分子式: C6H11NO5S
• 平均质量: 209.22024
• 单一同位素质量: 209.03579346
• SMILES: C[C@H]1C[C@H](N[C@@H]1C(=O)O)S(=O)(=O)O
• Canonical SMILES: C[C@H]1C[C@H](N[C@@H]1C(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m0/s1
• InChIKey: PZCKFQRRNSACOM-LMVFSUKVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,5R)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,3S,5R)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid
• 别名: 3-Methyl-5-Sulfo-Pyrrolidine-2-Carboxylic Acid

登记号

• PubChem SID: 46508949; 160965452
• PubChem CID: 46936332

理论计算性质

JChem

• Acid pKa: -3.902507
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.802104
• LogD (pH = 7.4): -6.208753
• Log P: -1.759481
• 摩尔折射率: 42.4112 cm^3
• 极化性: 17.978008 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.94
• LOG S: -0.83
• 溶解度: 3.11e+01 g/l

详细说明

DrugBank - DB02248

Drug information: experimental