(4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 539321
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(O)ccc3)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: Oc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C19H24N2O4S/c1-14-5-6-17(25-14)11-21-8-7-20(10-15-3-2-4-16(22)9-15)18-12-26(23,24)13-19(18)21/h2-6,9,18-19,22H,7-8,10-13H2,1H3/t18-,19+/m0/s1
• InChIKey: DQNZSWGCMNVUBC-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 3-{[(4aS*,7aR*)-4-[(5-methyl-2-furyl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.416194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.74104065
• LogD (pH = 7.4): 1.2072606
• Log P: 1.2223688
• Molar Refractivity: 99.7271 cm^3
• Polarizability: 39.667606 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.83
• LOG S: -1.07
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4