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

• ChemBase ID: 340175
• Molecular Formular: C15H24N4O3S
• Molecular Mass: 340.44106
• Monoisotopic Mass: 340.15691165
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1cn(nc1)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1)CC
• InChI: InChI=1S/C15H24N4O3S/c1-3-15(20)19-6-5-17(8-12-7-16-18(4-2)9-12)13-10-23(21,22)11-14(13)19/h7,9,13-14H,3-6,8,10-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: AHABFQDACTWRDJ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(1-ethyl-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-ethylpyrazol-4-yl)methyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(1-ethyl-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): -0.7743423
• LogD (pH = 7.4): -0.7466139
• Log P: -0.7462487
• Molar Refractivity: 98.1431 cm^3
• Polarizability: 34.6606 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: -0.41
• LOG S: -2.64
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4