N-cyclohexyl-2-(1-{3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl}-N-(4-methylphenyl)formamido)-2-(4-hydroxyphenyl)acetamide

• ChemBase编号: 215936
• 分子式: C29H35N3O6S
• 平均质量: 553.6697
• 单一同位素质量: 553.22465686
• SMILES: S1(=O)(=O)C(C(N2C1CC2=O)C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(cc1)O)c1ccc(cc1)C)(C)C
• Canonical SMILES: O=C(C(N(C(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)c1ccc(cc1)C)c1ccc(cc1)O)NC1CCCCC1
• InChI: InChI=1S/C29H35N3O6S/c1-18-9-13-21(14-10-18)31(28(36)26-29(2,3)39(37,38)24-17-23(34)32(24)26)25(19-11-15-22(33)16-12-19)27(35)30-20-7-5-4-6-8-20/h9-16,20,24-26,33H,4-8,17H2,1-3H3,(H,30,35)
• InChIKey: FHUWNMHGDNWYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(1-{3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptan-2-yl}-N-(4-methylphenyl)formamido)-2-(4-hydroxyphenyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(1-{3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptan-2-yl}-N-(4-methylphenyl)formamido)-2-(4-hydroxyphenyl)acetamide

登记号

• PubChem SID: 164271846
• PubChem CID: 4979014

理论计算性质

• Acid pKa: 9.469876
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2471888
• LogD (pH = 7.4): 3.2435741
• Log P: 3.247235
• 摩尔折射率: 144.8054 cm^3
• 极化性: 57.398148 Å^3
• 极化表面积: 124.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds