sodium (5R,6R)-6-(3-{5-[(4-methoxyphenyl)methyl]oxolan-2-yl}propanamido)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase编号: 199011
• 分子式: C23H31N2NaO5S
• 平均质量: 470.55741
• 单一同位素质量: 470.18513738
• SMILES: N12[C@H](SC(C1C(=O)[O-])(C)C)[C@@H](C2)NC(=O)CCC1OC(Cc2ccc(cc2)OC)CC1.[Na+]
• Canonical SMILES: COc1ccc(cc1)CC1CCC(O1)CCC(=O)N[C@@H]1CN2[C@@H]1SC(C2C(=O)[O-])(C)C.[Na+]
• InChI: InChI=1S/C23H32N2O5S.Na/c1-23(2)20(22(27)28)25-13-18(21(25)31-23)24-19(26)11-10-16-8-9-17(30-16)12-14-4-6-15(29-3)7-5-14;/h4-7,16-18,20-21H,8-13H2,1-3H3,(H,24,26)(H,27,28);/q;+1/p-1/t16?,17?,18-,20?,21-;/m1./s1
• InChIKey: ZKKKPADDDDPUOQ-JUUVSAMXSA-M

名称和登记号

名称

• IUPAC标准名: sodium (5R,6R)-6-(3-{5-[(4-methoxyphenyl)methyl]oxolan-2-yl}propanamido)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC传统名: sodium (5R,6R)-6-(3-{5-[(4-methoxyphenyl)methyl]oxolan-2-yl}propanamido)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

登记号

• PubChem SID: 164254921
• PubChem CID: 42648581

理论计算性质

• Acid pKa: 2.8187516
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2212094
• LogD (pH = 7.4): -0.4136192
• Log P: 2.1145508
• 摩尔折射率: 129.5068 cm^3
• 极化性: 46.974243 Å^3
• 极化表面积: 90.93 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+
• 简要说明: Stereoisomers (5 chiral centers)
• 分类: Rare Derivatives of Natural Compounds