(4aR,7aS)-1-(furan-2-carbonyl)-4-(oxane-4-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 728177
• Molecular Formular: C17H22N2O6S
• Molecular Mass: 382.43138
• Monoisotopic Mass: 382.11985743
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)c3occc3)CCN2C(=O)C2CCOCC2)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccco1)C1CCOCC1
• InChI: InChI=1S/C17H22N2O6S/c20-16(12-3-8-24-9-4-12)18-5-6-19(17(21)15-2-1-7-25-15)14-11-26(22,23)10-13(14)18/h1-2,7,12-14H,3-6,8-11H2/t13-,14+/m0/s1
• InChIKey: LWEWFKUUEKBYKR-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(furan-2-carbonyl)-4-(oxane-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(furan-2-carbonyl)-4-(oxane-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(2-furoyl)-4-(tetrahydro-2H-pyran-4-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3936057
• LogD (pH = 7.4): -1.3936045
• Log P: -1.3936045
• Molar Refractivity: 91.3349 cm^3
• Polarizability: 36.21362 Å^3
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.78
• LOG S: -2.63
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 2