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

• ChemBase ID: 791575
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(c4ncccn4)CC2)CS(=O)(=O)C3)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)C
• InChI: InChI=1S/C17H20N4O4S/c1-11-8-13(12(2)25-11)16(22)20-6-7-21(17-18-4-3-5-19-17)15-10-26(23,24)9-14(15)20/h3-5,8,14-15H,6-7,9-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: TYNVAQDCZWBLTK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(2,5-dimethyl-3-furoyl)-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.08219674
• LogD (pH = 7.4): 0.08398989
• Log P: 0.08401281
• Molar Refractivity: 95.8437 cm^3
• Polarizability: 36.40004 Å^3
• Polar Surface Area: 96.61 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: 1.15
• LOG S: -2.93
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 2