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

• ChemBase编号: 215832
• 分子式: C26H37N3O6S
• 平均质量: 519.65348
• 单一同位素质量: 519.24030692
• SMILES: S1(=O)(=O)C(C(N2C1CC2=O)C(=O)N(C1(C(=O)NC2CCCCC2)CCCCC1)Cc1occc1)(C)C
• Canonical SMILES: O=C(C1N2C(=O)CC2S(=O)(=O)C1(C)C)N(C1(CCCCC1)C(=O)NC1CCCCC1)Cc1ccco1
• InChI: InChI=1S/C26H37N3O6S/c1-25(2)22(29-20(30)16-21(29)36(25,33)34)23(31)28(17-19-12-9-15-35-19)26(13-7-4-8-14-26)24(32)27-18-10-5-3-6-11-18/h9,12,15,18,21-22H,3-8,10-11,13-14,16-17H2,1-2H3,(H,27,32)
• InChIKey: XSASMXYTKLTUCW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271742
• PubChem CID: 16406373

理论计算性质

• Acid pKa: 14.4624605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2551286
• LogD (pH = 7.4): 2.2551286
• Log P: 2.2551286
• 摩尔折射率: 131.7053 cm^3
• 极化性: 52.690853 Å^3
• 极化表面积: 117.0 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

• 分类: Derivatives & analogs of Natural Compounds