(4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 649971
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1c(nc[nH]1)C)C/C=C/c1ccccc1
• Canonical SMILES: Cc1nc[nH]c1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H26N4O2S/c1-16-18(22-15-21-16)12-24-11-10-23(19-13-27(25,26)14-20(19)24)9-5-8-17-6-3-2-4-7-17/h2-8,15,19-20H,9-14H2,1H3,(H,21,22)/b8-5+/t19-,20+/m0/s1
• InChIKey: PFWRIKKMOSPCHV-SMYWTMEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24546362
• LogD (pH = 7.4): 0.75459963
• Log P: 0.80894315
• Molar Refractivity: 107.948 cm^3
• Polarizability: 42.515846 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.7
• LOG S: -1.61
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5