(4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 178105
• 分子式: C16H23N3O5S2
• 平均质量: 401.50092
• 单一同位素质量: 401.10791285
• SMILES: [C@H]1(NC(=C([C@@H]1C)SC1CN(C1)C1=NCCS1)C(=O)O)[C@H](C(=O)O)[C@H](O)C
• Canonical SMILES: C[C@H]([C@H]([C@@H]1NC(=C([C@@H]1C)SC1CN(C1)C1=NCCS1)C(=O)O)C(=O)O)O
• InChI: InChI=1S/C16H23N3O5S2/c1-7-11(10(8(2)20)14(21)22)18-12(15(23)24)13(7)26-9-5-19(6-9)16-17-3-4-25-16/h7-11,18,20H,3-6H2,1-2H3,(H,21,22)(H,23,24)/t7-,8-,10-,11-/m1/s1
• InChIKey: PLLIEDVYOCYIJX-YJFSRANCSA-N

名称和登记号

名称

• IUPAC标准名: (4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: (4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
• 别名: Δ2,3(Δ3,4)-4,7-seco-Tebipenemoic Acid

登记号

• PubChem SID: 164234015
• PubChem CID: 71752336

理论计算性质

• Acid pKa: 3.5228333
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.3160727
• LogD (pH = 7.4): -6.0558314
• Log P: -2.2593858
• 摩尔折射率: 101.7795 cm^3
• 极化性: 38.732697 Å^3
• 极化表面积: 122.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T012850

Δ2,3(Δ3,4)-4,7-seco-Tebipenemoic Acid is an impurity of Tebipenem Pivoxil (T012900).