(4aR,7aS)-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 690233
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: c1(NC(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3NCC2)c(cnn1C)c1ccccc1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C17H21N5O3S/c1-21-16(13(9-19-21)12-5-3-2-4-6-12)20-17(23)22-8-7-18-14-10-26(24,25)11-15(14)22/h2-6,9,14-15,18H,7-8,10-11H2,1H3,(H,20,23)/t14-,15+/m0/s1
• InChIKey: RJFNBSDJBYHHMG-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-N-(2-methyl-4-phenylpyrazol-3-yl)-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.055105
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9889946
• LogD (pH = 7.4): -0.28970942
• Log P: -0.2668982
• Molar Refractivity: 108.3816 cm^3
• Polarizability: 39.329197 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.34
• LOG S: -3.54
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 2