(4aS,7aR)-1-(3-hydroxy-4-methylbenzoyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 516086
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)C)O)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C17H24N2O4S/c1-3-6-18-7-8-19(15-11-24(22,23)10-14(15)18)17(21)13-5-4-12(2)16(20)9-13/h4-5,9,14-15,20H,3,6-8,10-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: LWOZSOKDDIEISF-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3-hydroxy-4-methylbenzoyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(3-hydroxy-4-methylbenzoyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 5-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7395048
• LogD (pH = 7.4): 0.97640693
• Log P: 0.98743516
• Molar Refractivity: 92.2168 cm^3
• Polarizability: 36.38441 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -1.94
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3