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

• ChemBase ID: 610468
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1)Cc1ccccc1
• InChI: InChI=1S/C19H24N2O4S/c22-18(11-14-5-2-1-3-6-14)20-9-10-21(19(23)15-7-4-8-15)17-13-26(24,25)12-16(17)20/h1-3,5-6,15-17H,4,7-13H2/t16-,17+/m0/s1
• InChIKey: BMIOGXMRSQAYNM-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32967263
• LogD (pH = 7.4): 0.32967335
• Log P: 0.32967338
• Molar Refractivity: 96.2449 cm^3
• Polarizability: 38.712585 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.02
• LOG S: -2.82
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3