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

• ChemBase ID: 841268
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3occc3)CCN([C@H]2C1)C/C(=C/CC)/C
• Canonical SMILES: CC/C=C(/CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccco1)\C
• InChI: InChI=1S/C17H24N2O4S/c1-3-5-13(2)10-18-7-8-19(17(20)16-6-4-9-23-16)15-12-24(21,22)11-14(15)18/h4-6,9,14-15H,3,7-8,10-12H2,1-2H3/b13-5+/t14-,15+/m0/s1
• InChIKey: WHMAEGBWEIDKCZ-YDYWWVRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(furan-2-carbonyl)-4-[(2E)-2-methylpent-2-en-1-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(furan-2-carbonyl)-4-[(2E)-2-methylpent-2-en-1-yl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(2-furoyl)-4-[(2E)-2-methyl-2-penten-1-yl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6927007
• LogD (pH = 7.4): 0.7633311
• Log P: 0.7643102
• Molar Refractivity: 92.0322 cm^3
• Polarizability: 36.17771 Å^3
• Polar Surface Area: 70.83 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: 2.12
• LOG S: -3.58
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4