(4aR,7aS)-1-methyl-4-[3-(1H-pyrazol-1-yl)benzoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 678287
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n4nccc4)ccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H20N4O3S/c1-19-8-9-20(16-12-25(23,24)11-15(16)19)17(22)13-4-2-5-14(10-13)21-7-3-6-18-21/h2-7,10,15-16H,8-9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: OCCJIVWJHPRHMR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.10407018
• LogD (pH = 7.4): -0.017161118
• Log P: -0.015932728
• Molar Refractivity: 94.2838 cm^3
• Polarizability: 37.39208 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.4
• LOG S: -2.8
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 2