(2R,4R,5S,6S)-4-amino-6-(diethylcarbamoyl)-5-acetamidooxane-2-carboxylic acid

• ChemBase编号: 2260
• 分子式: C13H23N3O5
• 平均质量: 301.33882
• 单一同位素质量: 301.16377085
• SMILES: CCN(CC)C(=O)[C@H]1O[C@H](C[C@@H](N)[C@@H]1NC(=O)C)C(=O)O
• Canonical SMILES: CCN(C(=O)[C@H]1O[C@H](C[C@H]([C@@H]1NC(=O)C)N)C(=O)O)CC
• InChI: InChI=1S/C13H23N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h8-11H,4-6,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,9-,10+,11+/m1/s1
• InChIKey: BULFTXGJKXVMER-ZNSHCXBVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R,5S,6S)-4-amino-6-(diethylcarbamoyl)-5-acetamidooxane-2-carboxylic acid
• IUPAC传统名: (2R,4R,5S,6S)-4-amino-6-(diethylcarbamoyl)-5-acetamidooxane-2-carboxylic acid
• 别名: 5-N-Acetyl-4-Amino-6-Diethylcarboxamide-4,5-Dihydro-2h-Pyran-2-Carboxylic Acid

登记号

• PubChem SID: 160965713; 46508969
• PubChem CID: 46936417

理论计算性质

JChem

• Acid pKa: 3.6343741
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.1759744
• LogD (pH = 7.4): -4.1791043
• Log P: -4.1728697
• 摩尔折射率: 73.3653 cm^3
• 极化性: 29.234056 Å^3
• 极化表面积: 121.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.93
• LOG S: -0.86
• 溶解度: 4.13e+01 g/l

详细说明

DrugBank - DB02529

Drug information: experimental