(4aS,7aR)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 376989
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCC)[nH]nc(c1C)CC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C16H26N4O3S/c1-4-6-19-7-8-20(14-10-24(22,23)9-13(14)19)16(21)15-11(3)12(5-2)17-18-15/h13-14H,4-10H2,1-3H3,(H,17,18)/t13-,14+/m1/s1
• InChIKey: PBIWUVAVOYKFCM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.68046
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12064411
• LogD (pH = 7.4): 0.34334344
• Log P: 0.34709165
• Molar Refractivity: 93.0192 cm^3
• Polarizability: 36.220318 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.12
• LOG S: -3.2
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4