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

• ChemBase ID: 434697
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3noc(c3)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1noc(c1)C)C
• InChI: InChI=1S/C15H23N3O4S/c1-10(2)7-17-4-5-18(14-9-23(20,21)8-13(14)17)15(19)12-6-11(3)22-16-12/h6,10,13-14H,4-5,7-9H2,1-3H3/t13-,14+/m1/s1
• InChIKey: VIBSUHXYQKXDKY-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.18023784
• LogD (pH = 7.4): 0.087755784
• Log P: 0.092508994
• Molar Refractivity: 85.886 cm^3
• Polarizability: 33.681805 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.56
• LOG S: -2.52
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3