(4aR,7aS)-1-acetyl-4-(3-phenylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 460587
• Molecular Formular: C17H24N2O3S
• Molecular Mass: 336.44906
• Monoisotopic Mass: 336.15076364
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)CCCc1ccccc1
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCc1ccccc1
• InChI: InChI=1S/C17H24N2O3S/c1-14(20)19-11-10-18(16-12-23(21,22)13-17(16)19)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-13H2,1H3/t16-,17+/m0/s1
• InChIKey: XHZBXJNXFSUZPJ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.095559575
• LogD (pH = 7.4): 0.49339056
• Log P: 0.5017773
• Molar Refractivity: 89.2202 cm^3
• Polarizability: 35.96887 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.48
• LOG S: -2.92
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4