(2S,3S,5R)-5-[hydroxy(methyl)amino]-3-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 1625
• 分子式: C7H14N2O3
• 平均质量: 174.19766
• 单一同位素质量: 174.10044232
• SMILES: C[C@H]1C[C@H](N[C@@H]1C(=O)O)N(C)O
• Canonical SMILES: CN([C@@H]1C[C@@H]([C@H](N1)C(=O)O)C)O
• InChI: InChI=1S/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/t4-,5+,6-/m0/s1
• InChIKey: PGYJBAGGGAUHGV-JKUQZMGJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,5R)-5-[hydroxy(methyl)amino]-3-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,3S,5R)-5-[hydroxy(methyl)amino]-3-methylpyrrolidine-2-carboxylic acid
• 别名: 5-(Hydroxy-Methyl-Amino)-3-Methyl-Pyrrolidine-2-Carboxylic Acid

登记号

• PubChem SID: 160965082; 46508964
• PubChem CID: 46936240

理论计算性质

JChem

• Acid pKa: 3.1056693
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7759283
• LogD (pH = 7.4): -3.025654
• Log P: -2.7759805
• 摩尔折射率: 41.8729 cm^3
• 极化性: 17.147467 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

ALOGPS 2.1

• Log P: -2.49
• LOG S: -0.01
• 溶解度: 1.70e+02 g/l

详细说明

DrugBank - DB01855

Drug information: experimental