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

• ChemBase ID: 749312
• Molecular Formular: C14H19N3O4S2
• Molecular Mass: 357.44836
• Monoisotopic Mass: 357.0816981
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C(C)C)CCN2C(=O)c2ncsc2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cscn1)C(C)C
• InChI: InChI=1S/C14H19N3O4S2/c1-9(2)13(18)16-3-4-17(14(19)10-5-22-8-15-10)12-7-23(20,21)6-11(12)16/h5,8-9,11-12H,3-4,6-7H2,1-2H3/t11-,12+/m1/s1
• InChIKey: YSLGSSLDHZWSAY-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5866925
• LogD (pH = 7.4): -0.5866917
• Log P: -0.5866917
• Molar Refractivity: 84.2311 cm^3
• Polarizability: 33.486 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.87
• LOG S: -2.37
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 2