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

• ChemBase ID: 612961
• Molecular Formular: C14H19N3O5S
• Molecular Mass: 341.38276
• Monoisotopic Mass: 341.10454172
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3nocc3)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nocc1)C(C)C
• InChI: InChI=1S/C14H19N3O5S/c1-9(2)13(18)16-4-5-17(14(19)10-3-6-22-15-10)12-8-23(20,21)7-11(12)16/h3,6,9,11-12H,4-5,7-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: RSOBWDFZCTWYCD-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methylpropanoyl)-4-(1,2-oxazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methylpropanoyl)-4-(1,2-oxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-isobutyryl-4-(3-isoxazolylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8809395
• LogD (pH = 7.4): -0.88093907
• Log P: -0.88093907
• Molar Refractivity: 80.4647 cm^3
• Polarizability: 31.71018 Å^3
• Polar Surface Area: 100.79 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: -2.17
• LOG S: -1.15
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 2