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

• ChemBase ID: 401207
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(O)ccc3)CCN2Cc2ccccc2)C1
• Canonical SMILES: Oc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O3S/c23-18-8-4-7-17(11-18)13-22-10-9-21(12-16-5-2-1-3-6-16)19-14-26(24,25)15-20(19)22/h1-8,11,19-20,23H,9-10,12-15H2/t19-,20+/m1/s1
• InChIKey: NNFVRKKEJUQPMP-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.416371
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1747937
• LogD (pH = 7.4): 1.9311675
• Log P: 1.9625609
• Molar Refractivity: 102.1865 cm^3
• Polarizability: 41.02136 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -1.36
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4