N-cyclohexyl-2-(1-{3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl}-N-methylformamido)-2-methylbutanamide

• ChemBase编号: 215932
• 分子式: C20H33N3O5S
• 平均质量: 427.55812
• 单一同位素质量: 427.21409217
• SMILES: S1(=O)(=O)C(C(N2C1CC2=O)C(=O)N(C(C(=O)NC1CCCCC1)(CC)C)C)(C)C
• Canonical SMILES: CCC(N(C(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C)(C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C20H33N3O5S/c1-6-20(4,18(26)21-13-10-8-7-9-11-13)22(5)17(25)16-19(2,3)29(27,28)15-12-14(24)23(15)16/h13,15-16H,6-12H2,1-5H3,(H,21,26)
• InChIKey: MVXWMRJNABVTPR-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-methylformamido)-2-methylbutanamide
• 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-methylformamido)-2-methylbutanamide

登记号

• PubChem SID: 164271842
• PubChem CID: 16406439

理论计算性质

• Acid pKa: 14.62759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96704376
• LogD (pH = 7.4): 0.9670437
• Log P: 0.96704376
• 摩尔折射率: 107.379 cm^3
• 极化性: 43.276756 Å^3
• 极化表面积: 103.86 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

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