(4aS,7aR)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 767573
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(OCCC4)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C18H24N2O4S/c1-2-19-7-8-20(16-12-25(22,23)11-15(16)19)18(21)14-5-6-17-13(10-14)4-3-9-24-17/h5-6,10,15-16H,2-4,7-9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: AGODYCATJIHRJN-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-4-ethyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.43976533
• LogD (pH = 7.4): 0.5797316
• Log P: 0.5818426
• Molar Refractivity: 95.0445 cm^3
• Polarizability: 37.56813 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.49
• LOG S: -3.13
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2