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

• ChemBase编号: 1996
• 分子式: C14H16N2O5S2
• 平均质量: 356.41724
• 单一同位素质量: 356.05006362
• SMILES: S1CC(=C(C(=O)O)N[C@@H]1[C@@H](C(=O)O)NC(=O)Cc1cccs1)C
• Canonical SMILES: O=C(N[C@@H]([C@@H]1SCC(=C(N1)C(=O)O)C)C(=O)O)Cc1cccs1
• InChI: InChI=1S/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1
• InChIKey: JRYZEMHNDUZNMI-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(R)-carboxy[2-(thiophen-2-yl)acetamido]methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
• IUPAC传统名: (2S)-2-[(R)-carboxy[2-(thiophen-2-yl)acetamido]methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
• 别名: Hydrolyzed Cephalothin

登记号

• PubChem SID: 160965451; 46508343
• PubChem CID: 5288660

理论计算性质

JChem

• Acid pKa: 3.6170366
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.045579
• LogD (pH = 7.4): -5.2939696
• Log P: 1.0226307
• 摩尔折射率: 85.9456 cm^3
• 极化性: 33.05874 Å^3
• 极化表面积: 115.73 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: 0.83
• LOG S: -3.98
• 溶解度: 3.74e-02 g/l

详细说明

DrugBank - DB02247

Drug information: experimental