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

• ChemBase ID: 664679
• Molecular Formular: C20H26N2O3S
• Molecular Mass: 374.49704
• Monoisotopic Mass: 374.1664137
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ccc(cc3)C)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C20H26N2O3S/c1-15-3-6-17(7-4-15)11-21-9-10-22(12-18-8-5-16(2)25-18)20-14-26(23,24)13-19(20)21/h3-8,19-20H,9-14H2,1-2H3/t19-,20+/m0/s1
• InChIKey: NQXKUXJRAOUIIK-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-[(4-methylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-[(4-methylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(4-methylbenzyl)-4-[(5-methyl-2-furyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3713912
• LogD (pH = 7.4): 2.0197942
• Log P: 2.0393555
• Molar Refractivity: 102.7874 cm^3
• Polarizability: 40.81281 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.03
• LOG S: -2.66
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4