(4aS,7aR)-N-(4-chlorophenyl)-6,6-dioxo-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 683638
• Molecular Formular: C16H22ClN3O3S
• Molecular Mass: 371.88218
• Monoisotopic Mass: 371.10704026
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3ccc(Cl)cc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClN3O3S/c1-2-7-19-8-9-20(15-11-24(22,23)10-14(15)19)16(21)18-13-5-3-12(17)4-6-13/h3-6,14-15H,2,7-11H2,1H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: IEXMQUMAEOFCFP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-N-(4-chlorophenyl)-6,6-dioxo-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aS,7aR)-N-(4-chlorophenyl)-6,6-dioxo-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aS*,7aR*)-N-(4-chlorophenyl)-4-propylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.339133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1459887
• LogD (pH = 7.4): 1.4300042
• Log P: 1.4351484
• Molar Refractivity: 94.4608 cm^3
• Polarizability: 37.244633 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.72
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3