(4aR,7aS)-1-ethyl-4-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 489680
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc2n(c(=O)c1)cccc2O)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C17H22N4O4S/c1-2-19-6-7-20(14-11-26(24,25)10-13(14)19)9-12-8-16(23)21-5-3-4-15(22)17(21)18-12/h3-5,8,13-14,22H,2,6-7,9-11H2,1H3/t13-,14+/m1/s1
• InChIKey: CZNWGVCRHDVBLR-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-ethyl-4-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-ethyl-4-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.309341
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6443453
• LogD (pH = 7.4): -0.89342964
• Log P: -0.86103034
• Molar Refractivity: 99.727 cm^3
• Polarizability: 38.24276 Å^3
• Polar Surface Area: 93.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.28
• LOG S: -3.03
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 3