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

• ChemBase ID: 825496
• Molecular Formular: C15H19N3O5S
• Molecular Mass: 353.39346
• Monoisotopic Mass: 353.10454172
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3onc(c3)C)CCN([C@@H]2C1)C(=O)C1CC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1onc(c1)C)C1CC1
• InChI: InChI=1S/C15H19N3O5S/c1-9-6-13(23-16-9)15(20)18-5-4-17(14(19)10-2-3-10)11-7-24(21,22)8-12(11)18/h6,10-12H,2-5,7-8H2,1H3/t11-,12+/m1/s1
• InChIKey: CDZKEJVEWABAIJ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6791455
• LogD (pH = 7.4): -1.679144
• Log P: -1.679144
• Molar Refractivity: 83.5035 cm^3
• Polarizability: 32.75161 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: -2.42
• LOG S: -1.02
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 2