(4aS,7aR)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 700312
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(c2c(o1)ccc(c2)C)C)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C20H28N2O3S/c1-4-7-21-8-9-22(18-13-26(23,24)12-17(18)21)11-20-15(3)16-10-14(2)5-6-19(16)25-20/h5-6,10,17-18H,4,7-9,11-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: QBWKTJHSRBXUII-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4115591
• LogD (pH = 7.4): 2.4654293
• Log P: 2.5269508
• Molar Refractivity: 103.6666 cm^3
• Polarizability: 42.413273 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.78
• LOG S: -3.31