sodium (2S)-6-[1-(2-butoxyphenyl)cyclopentaneamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase编号: 195158
• 分子式: C24H31N2NaO5S
• 平均质量: 482.56811
• 单一同位素质量: 482.18513738
• SMILES: N12C(C(C1=O)NC(=O)C1(c3c(OCCCC)cccc3)CCCC1)SC([C@@H]2C(=O)[O-])(C)C.[Na+]
• Canonical SMILES: CCCCOc1ccccc1C1(CCCC1)C(=O)NC1C(=O)N2C1SC([C@@H]2C(=O)[O-])(C)C.[Na+]
• InChI: InChI=1S/C24H32N2O5S.Na/c1-4-5-14-31-16-11-7-6-10-15(16)24(12-8-9-13-24)22(30)25-17-19(27)26-18(21(28)29)23(2,3)32-20(17)26;/h6-7,10-11,17-18,20H,4-5,8-9,12-14H2,1-3H3,(H,25,30)(H,28,29);/q;+1/p-1/t17?,18-,20?;/m0./s1
• InChIKey: AAUWLPAIZAGOOF-HOWIRLJRSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S)-6-[1-(2-butoxyphenyl)cyclopentaneamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC传统名: sodium (2S)-6-[1-(2-butoxyphenyl)cyclopentaneamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

登记号

• PubChem SID: 164251068
• PubChem CID: 23702119

理论计算性质

• Acid pKa: 3.3974087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.681264
• LogD (pH = 7.4): 0.36774102
• Log P: 3.7713177
• 摩尔折射率: 132.177 cm^3
• 极化性: 47.889217 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Na+
• 分类: Derivatives & analogs of Natural Compounds