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

• ChemBase ID: 702910
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)C(=O)Cn1nccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1)Cn1cccn1
• InChI: InChI=1S/C16H22N4O4S/c21-15(9-18-6-2-5-17-18)19-7-8-20(16(22)12-3-1-4-12)14-11-25(23,24)10-13(14)19/h2,5-6,12-14H,1,3-4,7-11H2/t13-,14+/m0/s1
• InChIKey: CMCBREOHDFXIDV-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4023446
• LogD (pH = 7.4): -1.402233
• Log P: -1.4022316
• Molar Refractivity: 99.9253 cm^3
• Polarizability: 35.611748 Å^3
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.6
• LOG S: -2.67
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 3