(4aR,7aS)-1-ethyl-4-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 455280
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: n12c(=O)c(C(=O)N3[C@@H]4[C@@H](CS(=O)(=O)C4)N(CC3)CC)c[nH]c1cc(n2)C
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C16H21N5O4S/c1-3-19-4-5-20(13-9-26(24,25)8-12(13)19)15(22)11-7-17-14-6-10(2)18-21(14)16(11)23/h6-7,12-13,17H,3-5,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: SGRBKUBQJOOVEF-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-ethyl-4-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-ethyl-4-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 6-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.880147
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7365004
• LogD (pH = 7.4): -1.5546215
• Log P: -1.5515922
• Molar Refractivity: 94.8492 cm^3
• Polarizability: 36.797523 Å^3
• Polar Surface Area: 104.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.64
• LOG S: -1.88
• Polar Surface Area: 107.85 Å^2
• Rotatable Bonds: 2