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

• ChemBase ID: 351740
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3cc(n4nccc4)ccc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H18N4O3S/c21-16(12-3-1-4-13(9-12)20-7-2-5-18-20)19-8-6-17-14-10-24(22,23)11-15(14)19/h1-5,7,9,14-15,17H,6,8,10-11H2/t14-,15+/m0/s1
• InChIKey: NDANXCQCCSXAPN-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1236238
• LogD (pH = 7.4): -0.42195126
• Log P: -0.39898068
• Molar Refractivity: 88.9891 cm^3
• Polarizability: 35.556393 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.89
• LOG S: -2.28
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 2