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

• ChemBase ID: 714680
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nccc3)CCN([C@@H]2C1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCc1ccccc1)Cn1cccn1
• InChI: InChI=1S/C19H24N4O3S/c24-19(13-22-9-4-8-20-22)23-12-11-21(10-7-16-5-2-1-3-6-16)17-14-27(25,26)15-18(17)23/h1-6,8-9,17-18H,7,10-15H2/t17-,18+/m1/s1
• InChIKey: UAXBRZLYLRESMT-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-phenylethyl)-4-[2-(1H-pyrazol-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-phenylethyl)-4-[2-(pyrazol-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(2-phenylethyl)-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): -0.07299441
• LogD (pH = 7.4): 0.15578668
• Log P: 0.15964355
• Molar Refractivity: 113.0215 cm^3
• Polarizability: 40.543674 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.02
• LOG S: -2.9
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5