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

• ChemBase ID: 688169
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(CCN2Cc2cn(nc2)c2ccccc2)CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O2S/c1-16(2)11-22-8-9-23(20-15-27(25,26)14-19(20)22)12-17-10-21-24(13-17)18-6-4-3-5-7-18/h3-7,10,13,16,19-20H,8-9,11-12,14-15H2,1-2H3/t19-,20+/m1/s1
• InChIKey: UICUKHZHTBZWOV-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6036609
• LogD (pH = 7.4): 1.7846965
• Log P: 1.8717748
• Molar Refractivity: 107.6989 cm^3
• Polarizability: 43.427563 Å^3
• Polar Surface Area: 58.44 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: 1.66
• LOG S: -2.44
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5