propyl (5S,6S)-6-[(1R)-1-(acetyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

• ChemBase编号: 4558
• 分子式: C13H17NO5S
• 平均质量: 299.34278
• 单一同位素质量: 299.08274365
• SMILES: S1C=C(N2[C@@H]1[C@H](C2=O)[C@@H](C)OC(=O)C)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)C1=CS[C@@H]2N1C(=O)[C@@H]2[C@H](OC(=O)C)C
• InChI: InChI=1S/C13H17NO5S/c1-4-5-18-13(17)9-6-20-12-10(11(16)14(9)12)7(2)19-8(3)15/h6-7,10,12H,4-5H2,1-3H3/t7-,10+,12+/m1/s1
• InChIKey: NEPDBQXSCUYOPA-VHRDEZTHSA-N

名称和登记号

名称

• IUPAC标准名: propyl (5S,6S)-6-[(1R)-1-(acetyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• IUPAC传统名: propyl (5S,6S)-6-[(1R)-1-(acetyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• 别名: (5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE

登记号

• PubChem SID: 99443375; 160967990
• PubChem CID: 6323187

理论计算性质

JChem

• Acid pKa: 15.100463
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73616683
• LogD (pH = 7.4): 0.73616683
• Log P: 0.73616683
• 摩尔折射率: 73.217 cm^3
• 极化性: 28.906202 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.83
• LOG S: -2.32
• 溶解度: 1.43e+00 g/l

详细说明

DrugBank - DB06904

Drug information: experimental