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

• ChemBase ID: 840393
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1cn(nc1)C(C)C
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C16H26N4O3S/c1-4-16(21)19-6-5-18(14-10-24(22,23)11-15(14)19)8-13-7-17-20(9-13)12(2)3/h7,9,12,14-15H,4-6,8,10-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: CITCPWVYTFJFNK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(1-isopropylpyrazol-4-yl)methyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.35537902
• LogD (pH = 7.4): -0.33000693
• Log P: -0.32967368
• Molar Refractivity: 102.5619 cm^3
• Polarizability: 36.492584 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: -0.06
• LOG S: -3.04
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4