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

• ChemBase ID: 215944
• Molecular Formular: C22H35N3O5S
• Molecular Mass: 453.5954
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271854
• PubChem CID: 16406447

CALCULATED PROPERTIES

• Acid pKa: 14.627852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4704089
• LogD (pH = 7.4): 1.4704089
• Log P: 1.4704089
• Molar Refractivity: 114.7018 cm^3
• Polarizability: 46.223114 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds