(4aR,7aS)-1-methyl-4-[2-(1H-pyrazol-1-yl)benzoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 464364
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(n4nccc4)cccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C17H20N4O3S/c1-19-9-10-20(16-12-25(23,24)11-15(16)19)17(22)13-5-2-3-6-14(13)21-8-4-7-18-21/h2-8,15-16H,9-12H2,1H3/t15-,16+/m1/s1
• InChIKey: DKTWFWAFPGFLKJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-methyl-4-[2-(1H-pyrazol-1-yl)benzoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-methyl-4-[2-(pyrazol-1-yl)benzoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-methyl-4-[2-(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): -0.12532462
• LogD (pH = 7.4): -0.017495992
• Log P: -0.015932728
• Molar Refractivity: 94.2838 cm^3
• Polarizability: 37.396893 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