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

• ChemBase ID: 556833
• Molecular Formular: C15H24N4O3S
• Molecular Mass: 340.44106
• Monoisotopic Mass: 340.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCn3nccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1cccn1
• InChI: InChI=1S/C15H24N4O3S/c1-2-6-17-9-10-19(14-12-23(21,22)11-13(14)17)15(20)4-8-18-7-3-5-16-18/h3,5,7,13-14H,2,4,6,8-12H2,1H3/t13-,14+/m1/s1
• InChIKey: CNCBCWGCSFQSBT-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 0.3
• LOG S: -3.25

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0489787
• LogD (pH = 7.4): -0.742853
• Log P: -0.7371477
• Molar Refractivity: 97.6259 cm^3
• Polarizability: 34.74144 Å^3
• Polar Surface Area: 75.51 Å^2