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

• ChemBase ID: 391387
• Molecular Formular: C21H26N2O3S
• Molecular Mass: 386.50774
• Monoisotopic Mass: 386.1664137
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(OC)ccc3)CCN2Cc2ccccc2)C1
• Canonical SMILES: COc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O3S/c1-26-19-9-5-8-18(12-19)14-23-11-10-22(13-17-6-3-2-4-7-17)20-15-27(24,25)16-21(20)23/h2-9,12,20-21H,10-11,13-16H2,1H3/t20-,21+/m1/s1
• InChIKey: CXMPVCIVVOOYPJ-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-benzyl-4-[(3-methoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-benzyl-4-[(3-methoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-benzyl-4-(3-methoxybenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2679948
• LogD (pH = 7.4): 2.077153
• Log P: 2.108455
• Molar Refractivity: 106.6688 cm^3
• Polarizability: 42.935604 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.86
• LOG S: -2.6
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5