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

• ChemBase ID: 748448
• Molecular Formular: C16H26N4O4S
• Molecular Mass: 370.46704
• Monoisotopic Mass: 370.16747633
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COC(C)C)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: CC(OCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C16H26N4O4S/c1-11(2)24-7-16(21)20-5-4-19(6-13-12(3)17-10-18-13)14-8-25(22,23)9-15(14)20/h10-11,14-15H,4-9H2,1-3H3,(H,17,18)/t14-,15+/m1/s1
• InChIKey: GKPPAIQFLOBXQL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055381
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.462252
• LogD (pH = 7.4): -1.7442964
• Log P: -1.6992898
• Molar Refractivity: 92.9088 cm^3
• Polarizability: 37.233334 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.62
• LOG S: -2.68
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 5