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

• ChemBase ID: 407026
• Molecular Formular: C18H20N2O4S
• Molecular Mass: 360.4274
• Monoisotopic Mass: 360.11437813
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cocc3)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)c1cocc1
• InChI: InChI=1S/C18H20N2O4S/c21-18(15-6-9-24-11-15)20-8-7-19(10-14-4-2-1-3-5-14)16-12-25(22,23)13-17(16)20/h1-6,9,11,16-17H,7-8,10,12-13H2/t16-,17+/m1/s1
• InChIKey: UXABSLXBVDSIFZ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 1.12
• LOG S: -2.78

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6871519
• LogD (pH = 7.4): 0.76192576
• Log P: 0.7629674
• Molar Refractivity: 93.0481 cm^3
• Polarizability: 36.792294 Å^3
• Polar Surface Area: 70.83 Å^2