sodium 6-(2,3-dimethyl-2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}butanamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase编号: 183281
• 分子式: C24H39N2NaO5S
• 平均质量: 490.63163
• 单一同位素质量: 490.24773764
• SMILES: N12C(C(C1=O)NC(=O)C(OC1C(CCC(C1)C)C(C)C)(C(C)C)C)SC(C2C(=O)[O-])(C)C.[Na+]
• Canonical SMILES: CC1CCC(C(C1)OC(C(=O)NC1C(=O)N2C1SC(C2C(=O)[O-])(C)C)(C(C)C)C)C(C)C.[Na+]
• InChI: InChI=1S/C24H40N2O5S.Na/c1-12(2)15-10-9-14(5)11-16(15)31-24(8,13(3)4)22(30)25-17-19(27)26-18(21(28)29)23(6,7)32-20(17)26;/h12-18,20H,9-11H2,1-8H3,(H,25,30)(H,28,29);/q;+1/p-1
• InChIKey: KOXTWAZEHPMCLM-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 6-(2,3-dimethyl-2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}butanamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC传统名: sodium 6-{2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2,3-dimethylbutanamido}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

登记号

• PubChem SID: 164239191
• PubChem CID: 42648523

理论计算性质

• Acid pKa: 3.4131374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.069086
• LogD (pH = 7.4): 0.7445292
• Log P: 4.144092
• 摩尔折射率: 134.4832 cm^3
• 极化性: 49.367413 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Na+
• 简要说明: Stereoisomers
• 分类: Rare Derivatives of Natural Compounds