(7S)-7-[(2R)-2-amino-2-(2H5)phenylacetamido]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

• ChemBase编号: 172383
• 分子式: C16H16ClN3O4
• 平均质量: 349.76894
• 单一同位素质量: 349.08293369
• SMILES: C12N(C(=C(CC1)Cl)C(=O)O)C(=O)[C@H]2NC(=O)[C@@H](c1ccccc1)N
• Canonical SMILES: N[C@H](c1ccccc1)C(=O)N[C@H]1C2CCC(=C(N2C1=O)C(=O)O)Cl
• InChI: InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10?,11-,12+/m1/s1
• InChIKey: JAPHQRWPEGVNBT-SAIIYOCFSA-N

名称和登记号

名称

• IUPAC标准名: (7S)-7-[(2R)-2-amino-2-(^2H₅)phenylacetamido]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• IUPAC传统名: (7S)-7-[(2R)-2-amino-2-(^2H₅)phenylacetamido]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• 别名: (6R,7S)-7-[[(2R)-2-Amino-2-(phenyl-d5)acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid; Lorabid-d5; Loracarbef-d5

登记号

• PubChem SID: 164228293
• PubChem CID: 71749835

理论计算性质

• Acid pKa: 3.1261737
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3995888
• LogD (pH = 7.4): -2.6549032
• Log P: -2.3996444
• 摩尔折射率: 86.6375 cm^3
• 极化性: 33.467346 Å^3
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - L469552

A labelled derivative of Loracarbef (L469550) with antibiotic properties.