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

• ChemBase ID: 862545
• Molecular Formular: C15H16N2O3S2
• Molecular Mass: 336.42914
• Monoisotopic Mass: 336.06023438
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3cc4c(scc4)cc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C15H16N2O3S2/c18-15(11-1-2-14-10(7-11)3-6-21-14)17-5-4-16-12-8-22(19,20)9-13(12)17/h1-3,6-7,12-13,16H,4-5,8-9H2/t12-,13+/m0/s1
• InChIKey: CAQQYUDRMQDHFN-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(1-benzothiophene-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(1-benzothiophene-5-carbonyl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(1-benzothien-5-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33336043
• LogD (pH = 7.4): 0.36825576
• Log P: 0.39122564
• Molar Refractivity: 83.9675 cm^3
• Polarizability: 34.63476 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -2.83
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1