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

• ChemBase ID: 662487
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3occc3)CCN([C@@H]2C1)Cc1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccco1
• InChI: InChI=1S/C17H20N4O4S/c1-12-18-7-13(8-19-12)9-20-4-5-21(17(22)16-3-2-6-25-16)15-11-26(23,24)10-14(15)20/h2-3,6-8,14-15H,4-5,9-11H2,1H3/t14-,15+/m1/s1
• InChIKey: RDTUYSJXIBCRIE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(furan-2-carbonyl)-4-[(2-methylpyrimidin-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(furan-2-carbonyl)-4-[(2-methylpyrimidin-5-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(2-furoyl)-4-[(2-methyl-5-pyrimidinyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.76042765
• LogD (pH = 7.4): -0.7540593
• Log P: -0.75397754
• Molar Refractivity: 94.2143 cm^3
• Polarizability: 36.837887 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.98
• LOG S: -2.42
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 3