(2S,3S,5R)-5-(hydroxyamino)-3-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 2044
• 分子式: C6H12N2O3
• 平均质量: 160.17108
• 单一同位素质量: 160.08479225
• SMILES: C[C@H]1C[C@@H](NO)N[C@@H]1C(=O)O
• Canonical SMILES: ON[C@@H]1C[C@@H]([C@H](N1)C(=O)O)C
• InChI: InChI=1S/C6H12N2O3/c1-3-2-4(8-11)7-5(3)6(9)10/h3-5,7-8,11H,2H2,1H3,(H,9,10)/t3-,4+,5-/m0/s1
• InChIKey: PEFGUPQPFCDBPY-LMVFSUKVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,5R)-5-(hydroxyamino)-3-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,3S,5R)-5-(hydroxyamino)-3-methylpyrrolidine-2-carboxylic acid
• 别名: 5-Hydroxyamino-3-Methyl-Pyrrolidine-2-Carboxylic Acid

登记号

• PubChem SID: 160965499; 46504989
• PubChem CID: 46936339

理论计算性质

JChem

• Acid pKa: 3.096972
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.7166932
• LogD (pH = 7.4): -3.0141916
• Log P: -2.7159042
• 摩尔折射率: 47.5911 cm^3
• 极化性: 15.325354 Å^3
• 极化表面积: 81.59 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: -3.06
• LOG S: -0.72
• 溶解度: 3.04e+01 g/l

详细说明

DrugBank - DB02298

Drug information: experimental