disodium (4R,5S,6S)-3-{[(3S,5S)-5-{[3-carboxylato(2H4)phenyl]carbamoyl}pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

• ChemBase编号: 168167
• 分子式: C22H23N3Na2O7S
• 平均质量: 519.47846
• 单一同位素质量: 519.10520965
• SMILES: N12[C@H]([C@H](C(=C1C(=O)[O-])S[C@@H]1CN[C@@H](C1)C(=O)Nc1cc(ccc1)C(=O)[O-])C)[C@H](C2=O)[C@H](O)C.[Na+].[Na+]
• Canonical SMILES: O=C([C@H]1NC[C@H](C1)SC1=C(C(=O)[O-])N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C)Nc1cccc(c1)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C22H25N3O7S.2Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);;/q;2*+1/p-2/t9-,10-,13+,14+,15-,16-;;/m1../s1
• InChIKey: KMVRATCHVMUJHM-SHZCTIMHSA-L

名称和登记号

名称

• IUPAC标准名: disodium (4R,5S,6S)-3-{[(3S,5S)-5-{[3-carboxylato(^2H₄)phenyl]carbamoyl}pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• IUPAC传统名: disodium (4R,5S,6S)-3-{[(3S,5S)-5-{[3-carboxylato(^2H₄)phenyl]carbamoyl}pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• 别名: (4R,5S,6S)-3-[[(3S,5S)-5-[[(3-Carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic Acid Sodium Salt; L 749; Ertapenem-d4 DisodiumDISCONTINUED

登记号

• PubChem SID: 162262299
• PubChem CID: 71316410

理论计算性质

• Acid pKa: 3.3674526
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -4.364522
• LogD (pH = 7.4): -6.0415206
• Log P: -3.2123687
• 摩尔折射率: 143.4783 cm^3
• 极化性: 45.95582 Å^3
• 极化表面积: 161.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - E635002

Labelled Ertapenem (E635000). Group 1 carbapenem antibiotic. An antibacterial.

参考文献

• Sundelof, J.G., et al.: Antimicrob. Agents Chemother., 41, 1743 (1997)