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

• ChemBase ID: 620792
• Molecular Formular: C15H22N6O3S
• Molecular Mass: 366.43858
• Monoisotopic Mass: 366.14740959
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(on3)C)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: Cc1onc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H22N6O3S/c1-10-12(17-9-16-10)5-20-3-4-21(6-15-18-11(2)24-19-15)14-8-25(22,23)7-13(14)20/h9,13-14H,3-8H2,1-2H3,(H,16,17)/t13-,14+/m1/s1
• InChIKey: ORGFVXWOXBATIX-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055382
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1808403
• LogD (pH = 7.4): -1.3662246
• Log P: -1.3185736
• Molar Refractivity: 92.1969 cm^3
• Polarizability: 35.98063 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -1.32
• LOG S: -1.04
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 4