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

• ChemBase ID: 541654
• Molecular Formular: C15H26N4O4S2
• Molecular Mass: 390.52134
• Monoisotopic Mass: 390.13954733
• SMILES: S1(=O)(=O)C[C@@H]2N(S(=O)(=O)CCCC)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: CCCCS(=O)(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H26N4O4S2/c1-3-4-7-25(22,23)19-6-5-18(8-13-12(2)16-11-17-13)14-9-24(20,21)10-15(14)19/h11,14-15H,3-10H2,1-2H3,(H,16,17)/t14-,15+/m1/s1
• InChIKey: CIEQYHHTDXTTEL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055382
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.08783
• LogD (pH = 7.4): -1.372297
• Log P: -1.3274243
• Molar Refractivity: 94.8864 cm^3
• Polarizability: 38.819103 Å^3
• Polar Surface Area: 103.44 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: 0.36
• LOG S: -1.35
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 5