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

• ChemBase ID: 703672
• Molecular Formular: C17H20F2N2O4S
• Molecular Mass: 386.4135064
• Monoisotopic Mass: 386.11118457
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(c(cc3)F)F)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)F)F)C(C)C
• InChI: InChI=1S/C17H20F2N2O4S/c1-10(2)16(22)20-5-6-21(15-9-26(24,25)8-14(15)20)17(23)11-3-4-12(18)13(19)7-11/h3-4,7,10,14-15H,5-6,8-9H2,1-2H3/t14-,15+/m1/s1
• InChIKey: STBNKQGWQZJZDJ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6540686
• LogD (pH = 7.4): 0.65406907
• Log P: 0.6540691
• Molar Refractivity: 89.8275 cm^3
• Polarizability: 35.083145 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.35
• LOG S: -3.63
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2