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

• ChemBase ID: 344623
• Molecular Formular: C16H20N6O3S
• Molecular Mass: 376.4334
• Monoisotopic Mass: 376.13175953
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(c3ncccn3)CCN2C(=O)CCn2nccc2)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)CCn1cccn1
• InChI: InChI=1S/C16H20N6O3S/c23-15(3-8-20-7-2-6-19-20)21-9-10-22(16-17-4-1-5-18-16)14-12-26(24,25)11-13(14)21/h1-2,4-7,13-14H,3,8-12H2/t13-,14+/m0/s1
• InChIKey: TWEOICKJHVZTBC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[3-(1H-pyrazol-1-yl)propanoyl]-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[3-(pyrazol-1-yl)propanoyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[3-(1H-pyrazol-1-yl)propanoyl]-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.9720331
• LogD (pH = 7.4): -0.9701068
• Log P: -0.97008216
• Molar Refractivity: 105.4621 cm^3
• Polarizability: 36.69302 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.02
• LOG S: -3.24
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4