3,3-dimethyl-7-oxo-6-{2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

• ChemBase编号: 798602
• 分子式: C20H23N5O6S
• 平均质量: 461.49152
• 单一同位素质量: 461.13690448
• SMILES: N12C(C(SC1C(C2=O)NC(=O)C(c1ccccc1)NC(=O)N1C(=O)NCC1)(C)C)C(=O)O
• Canonical SMILES: O=C(C(c1ccccc1)NC(=O)N1CCNC1=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C
• InChI: InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)
• InChIKey: JTWOMNBEOCYFNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-7-oxo-6-{2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• IUPAC传统名: 3,3-dimethyl-7-oxo-6-[2-(2-oxoimidazolidine-1-carbonylamino)-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• 别名: 3,3-dimethyl-7-oxo-6-(((((2-oxoimidazolidin-1-yl)carbonyl)amino)phenylacetyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid

登记号

• CAS号: 37091-66-0

理论计算性质

• Acid pKa: 3.4850655
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.3311994
• LogD (pH = 7.4): -3.7049859
• Log P: -0.32517126
• 摩尔折射率: 111.711 cm^3
• 极化性: 43.685253 Å^3
• 极化表面积: 148.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%