(4aS,7aR)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 862135
• Molecular Formular: C16H20F2N2O5S
• Molecular Mass: 390.4022064
• Monoisotopic Mass: 390.10609919
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(ccc3F)OC)F)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(F)ccc(c1F)OC
• InChI: InChI=1S/C16H20F2N2O5S/c1-25-13-3-2-10(17)14(15(13)18)16(22)20-5-4-19(6-7-21)11-8-26(23,24)9-12(11)20/h2-3,11-12,21H,4-9H2,1H3/t11-,12+/m1/s1
• InChIKey: PRADXJCKVYJFBA-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-4-(2,6-difluoro-3-methoxybenzoyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592457
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.69731385
• LogD (pH = 7.4): -0.6645547
• Log P: -0.6641206
• Molar Refractivity: 89.1104 cm^3
• Polarizability: 34.913506 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.67
• LOG S: -2.78
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4