(4aS,7aR)-1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 482009
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H24N4O3S/c1-2-19(24)23-10-9-21(17-12-27(25,26)13-18(17)23)11-15-3-5-16(6-4-15)22-8-7-20-14-22/h3-8,14,17-18H,2,9-13H2,1H3/t17-,18+/m0/s1
• InChIKey: AMTCQBOVUYOIHR-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-{[4-(imidazol-1-yl)phenyl]methyl}-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[4-(1H-imidazol-1-yl)benzyl]-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.39025596
• LogD (pH = 7.4): 0.19737527
• Log P: 0.23224778
• Molar Refractivity: 112.4395 cm^3
• Polarizability: 41.284687 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.88
• LOG S: -2.78
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4