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

• ChemBase ID: 818219
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(nc3)c3ccccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H20N4O3S/c1-19-7-8-20(16-12-25(23,24)11-15(16)19)17(22)13-9-18-21(10-13)14-5-3-2-4-6-14/h2-6,9-10,15-16H,7-8,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: DWOQEXFJEVHIHV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.08312678
• LogD (pH = 7.4): -0.01684668
• Log P: -0.015932728
• Molar Refractivity: 94.2838 cm^3
• Polarizability: 37.397068 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: 0.02
• LOG S: -3.15
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 2