(2R)-5-methyl-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

• ChemBase编号: 3754
• 分子式: C14H16N2O4S2
• 平均质量: 340.41784
• 单一同位素质量: 340.055149
• SMILES: S1CC(=C(C(=O)O)N[C@H]1[C@@H](C=O)NC(=O)Cc1cccs1)C
• Canonical SMILES: O=C[C@H]([C@H]1SCC(=C(N1)C(=O)O)C)NC(=O)Cc1cccs1
• InChI: InChI=1S/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/t10-,13-/m1/s1
• InChIKey: SFVACKBZMIZHCK-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-5-methyl-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
• IUPAC传统名: (2R)-5-methyl-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
• 别名: Degraded Cephaloridine

登记号

• PubChem SID: 46507610; 160967192
• PubChem CID: 5287902

理论计算性质

JChem

• Acid pKa: 3.8889294
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.75244665
• LogD (pH = 7.4): -2.3553152
• Log P: 0.8640144
• 摩尔折射率: 85.0202 cm^3
• 极化性: 32.547752 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.12
• LOG S: -3.92
• 溶解度: 4.11e-02 g/l

详细说明

DrugBank - DB04133

Drug information: experimental