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

• ChemBase ID: 481125
• Molecular Formular: C20H26N2O2S2
• Molecular Mass: 390.56264
• Monoisotopic Mass: 390.14357008
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1sc(cc1)c1ccccc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C20H26N2O2S2/c1-2-10-21-11-12-22(19-15-26(23,24)14-18(19)21)13-17-8-9-20(25-17)16-6-4-3-5-7-16/h3-9,18-19H,2,10-15H2,1H3/t18-,19+/m1/s1
• InChIKey: YWNVKUONOTXLBQ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8654743
• LogD (pH = 7.4): 2.9167142
• Log P: 2.9777963
• Molar Refractivity: 106.6758 cm^3
• Polarizability: 44.118256 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -3.6
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5