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

• ChemBase ID: 654444
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)Cn3c(ncc3)c3ccccc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C17H20N4O3S/c22-16(21-9-7-18-14-11-25(23,24)12-15(14)21)10-20-8-6-19-17(20)13-4-2-1-3-5-13/h1-6,8,14-15,18H,7,9-12H2/t14-,15+/m0/s1
• InChIKey: XSYRAMVHZLWOFW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8221072
• LogD (pH = 7.4): -0.5761235
• Log P: -0.53442246
• Molar Refractivity: 102.4089 cm^3
• Polarizability: 37.60548 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.01
• LOG S: -3.15
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3