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

• ChemBase ID: 530380
• Molecular Formular: C17H26N4O4S
• Molecular Mass: 382.47774
• Monoisotopic Mass: 382.16747633
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H26N4O4S/c1-12(2)17(23)21-7-6-20(14-10-26(24,25)11-15(14)21)16(22)5-3-4-13-8-18-19-9-13/h8-9,12,14-15H,3-7,10-11H2,1-2H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: ONXQOOMPLXHWFJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45799243
• LogD (pH = 7.4): -0.45784995
• Log P: -0.45784807
• Molar Refractivity: 96.3355 cm^3
• Polarizability: 38.148716 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.02
• LOG S: -3.28
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 5