(4aR,7aS)-1-cyclobutanecarbonyl-4-(3-hydroxybenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 463596
• Molecular Formular: C18H22N2O5S
• Molecular Mass: 378.44268
• Monoisotopic Mass: 378.12494281
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(O)ccc3)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C18H22N2O5S/c21-14-6-2-5-13(9-14)18(23)20-8-7-19(17(22)12-3-1-4-12)15-10-26(24,25)11-16(15)20/h2,5-6,9,12,15-16,21H,1,3-4,7-8,10-11H2/t15-,16+/m1/s1
• InChIKey: BLELESRKODZPCM-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-cyclobutanecarbonyl-4-(3-hydroxybenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-cyclobutanecarbonyl-4-(3-hydroxybenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 3-{[(4aS*,7aR*)-4-(cyclobutylcarbonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.045733884
• LogD (pH = 7.4): 0.029726863
• Log P: 0.045942668
• Molar Refractivity: 94.1744 cm^3
• Polarizability: 37.317764 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.33
• LOG S: -2.41
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2