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

• ChemBase ID: 773106
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)C)CC2)CS(=O)(=O)C3)n[nH]c2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C17H20N4O4S/c1-10-3-4-13-12(7-10)16(19-18-13)17(23)21-6-5-20(11(2)22)14-8-26(24,25)9-15(14)21/h3-4,7,14-15H,5-6,8-9H2,1-2H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: PJUCGKZKAVCBTB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-(5-methyl-1H-indazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-(5-methyl-1H-indazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-acetyl-4-[(5-methyl-1H-indazol-3-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.380773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6525293
• LogD (pH = 7.4): -0.6529659
• Log P: -0.65252334
• Molar Refractivity: 94.8776 cm^3
• Polarizability: 37.95836 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.05
• LOG S: -2.36
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 1