(4aR,7aS)-1-propyl-4-(1H-pyrazole-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 529561
• Molecular Formular: C13H20N4O3S
• Molecular Mass: 312.3879
• Monoisotopic Mass: 312.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n[nH]cc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C13H20N4O3S/c1-2-5-16-6-7-17(13(18)10-3-4-14-15-10)12-9-21(19,20)8-11(12)16/h3-4,11-12H,2,5-9H2,1H3,(H,14,15)/t11-,12+/m1/s1
• InChIKey: FGDBQVBIZYUAJA-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.285418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7166967
• LogD (pH = 7.4): -0.5358286
• Log P: -0.53238654
• Molar Refractivity: 78.5101 cm^3
• Polarizability: 30.883938 Å^3
• Polar Surface Area: 86.37 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: -1.33
• LOG S: -1.65
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3