N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N,3,3-trimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

• ChemBase编号: 215944
• 分子式: C22H35N3O5S
• 平均质量: 453.5954
• 单一同位素质量: 453.22974224
• SMILES: S1(=O)(=O)C(C(N2C1CC2=O)C(=O)N(C1(C(=O)NC2CCCCC2)CCCCC1)C)(C)C
• Canonical SMILES: O=C(C1N2C(=O)CC2S(=O)(=O)C1(C)C)N(C1(CCCCC1)C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C22H35N3O5S/c1-21(2)18(25-16(26)14-17(25)31(21,29)30)19(27)24(3)22(12-8-5-9-13-22)20(28)23-15-10-6-4-7-11-15/h15,17-18H,4-14H2,1-3H3,(H,23,28)
• InChIKey: DXFCKHCUUUHMCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N,3,3-trimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
• IUPAC传统名: N-[1-(cyclohexylcarbamoyl)cyclohexyl]-N,3,3-trimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

登记号

• PubChem SID: 164271854
• PubChem CID: 16406447

理论计算性质

• Acid pKa: 14.627852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4704089
• LogD (pH = 7.4): 1.4704089
• Log P: 1.4704089
• 摩尔折射率: 114.7018 cm^3
• 极化性: 46.223114 Å^3
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds