(2R)-2-[(R)-carboxy[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetamido]methoxymethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid

• ChemBase编号: 4289
• 分子式: C18H18N2O10
• 平均质量: 422.34292
• 单一同位素质量: 422.09614479
• SMILES: CO[C@](NC(=O)[C@H](C(=O)O)c1ccc(O)cc1)([C@H]1OCC(=C)C(=N1)C(=O)O)C(=O)O
• Canonical SMILES: CO[C@]([C@H]1OCC(=C)C(=N1)C(=O)O)(C(=O)O)NC(=O)[C@@H](c1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C18H18N2O10/c1-8-7-30-16(19-12(8)15(25)26)18(29-2,17(27)28)20-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,16,21H,1,7H2,2H3,(H,20,22)(H,23,24)(H,25,26)(H,27,28)/t11-,16-,18-/m1/s1
• InChIKey: ZTOQXKUYWZBJLG-XNAIMREJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(R)-carboxy[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetamido]methoxymethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid
• IUPAC传统名: @moxalactam (hydrolyzed)
• 别名: MOXALACTAM (HYDROLYZED)

登记号

• PubChem SID: 46507244; 160967721
• PubChem CID: 5288864

理论计算性质

JChem

• Acid pKa: 2.480772
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -5.551821
• LogD (pH = 7.4): -8.78602
• Log P: 1.553651
• 摩尔折射率: 95.7544 cm^3
• 极化性: 37.31048 Å^3
• 极化表面积: 192.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 1.18
• LOG S: -3.07
• 溶解度: 3.62e-01 g/l

详细说明

DrugBank - DB04740

Drug information: experimental