(4aR,7aS)-1-(2-methylpropyl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 751553
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(nc3)C(C)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C17H28N4O3S/c1-12(2)8-19-5-6-20(16-11-25(23,24)10-15(16)19)17(22)14-7-18-21(9-14)13(3)4/h7,9,12-13,15-16H,5-6,8,10-11H2,1-4H3/t15-,16+/m1/s1
• InChIKey: GXRSLXFMNFXRJA-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methylpropyl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(1-isopropylpyrazole-4-carbonyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-isobutyl-4-[(1-isopropyl-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): -0.00887648
• LogD (pH = 7.4): 0.33699772
• Log P: 0.34379497
• Molar Refractivity: 107.7371 cm^3
• Polarizability: 38.12483 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.37
• LOG S: -2.2
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4