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

• ChemBase ID: 372178
• Molecular Formular: C17H22N2O4S2
• Molecular Mass: 382.49758
• Monoisotopic Mass: 382.10209919
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)C(=O)Cc1cscc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1)Cc1cscc1
• InChI: InChI=1S/C17H22N2O4S2/c20-16(8-12-4-7-24-9-12)18-5-6-19(17(21)13-2-1-3-13)15-11-25(22,23)10-14(15)18/h4,7,9,13-15H,1-3,5-6,8,10-11H2/t14-,15+/m0/s1
• InChIKey: APQLCNRYSSHYJC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11011459
• LogD (pH = 7.4): 0.11011532
• Log P: 0.11011533
• Molar Refractivity: 93.3507 cm^3
• Polarizability: 37.435337 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: 0.7
• LOG S: -2.59
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3