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

• ChemBase ID: 573108
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3noc(c3)c3ccccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H19N3O4S/c1-19-7-8-20(15-11-25(22,23)10-14(15)19)17(21)13-9-16(24-18-13)12-5-3-2-4-6-12/h2-6,9,14-15H,7-8,10-11H2,1H3/t14-,15+/m1/s1
• InChIKey: QFIJFFQUJWGTDT-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.1675612
• LogD (pH = 7.4): 0.21522813
• Log P: 0.21587098
• Molar Refractivity: 92.0058 cm^3
• Polarizability: 37.26647 Å^3
• Polar Surface Area: 83.72 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: -0.52
• LOG S: -2.7
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2