(4aR,7aS)-1-benzyl-4-(3-hydroxybenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 669027
• Molecular Formular: C20H22N2O4S
• Molecular Mass: 386.46468
• Monoisotopic Mass: 386.13002819
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(O)ccc3)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C20H22N2O4S/c23-17-8-4-7-16(11-17)20(24)22-10-9-21(12-15-5-2-1-3-6-15)18-13-27(25,26)14-19(18)22/h1-8,11,18-19,23H,9-10,12-14H2/t18-,19+/m1/s1
• InChIKey: BZXLXJQBZLUQDM-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-benzyl-4-(3-hydroxybenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-benzyl-4-(3-hydroxybenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 3-{[(4aS*,7aR*)-4-benzyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2094566
• LogD (pH = 7.4): 1.301378
• Log P: 1.3191565
• Molar Refractivity: 102.5156 cm^3
• Polarizability: 40.504356 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -2.26
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3