potassium (5S)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase编号: 261523
• 分子式: C16H17KN2O4S
• 平均质量: 372.48048
• 单一同位素质量: 372.05460971
• SMILES: N12[C@H](C(C1=O)NC(=O)Cc1ccccc1)SC(C2C(=O)[O-])(C)C.[K+]
• Canonical SMILES: O=C(Cc1ccccc1)NC1C(=O)N2[C@H]1SC(C2C(=O)[O-])(C)C.[K+]
• InChI: InChI=1S/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11?,12?,14-;/m0./s1
• InChIKey: IYNDLOXRXUOGIU-PMIXEWDISA-M

名称和登记号

名称

• IUPAC标准名: potassium (5S)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC传统名: potassium (5S)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• 别名: potassium (5S)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

登记号

• MDL号: MFCD12912912
• PubChem SID: 164317433
• PubChem CID: 45791821

理论计算性质

• Acid pKa: 3.5292811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8828292
• LogD (pH = 7.4): -2.2857618
• Log P: 1.080678
• 摩尔折射率: 95.3649 cm^3
• 极化性: 33.23371 Å^3
• 极化表面积: 89.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.0

产品相关信息

• 纯度: 95%