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

• ChemBase ID: 377010
• Molecular Formular: C15H18N2O5S
• Molecular Mass: 338.37882
• Monoisotopic Mass: 338.09364269
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(O)ccc3)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C15H18N2O5S/c1-10(18)16-5-6-17(14-9-23(21,22)8-13(14)16)15(20)11-3-2-4-12(19)7-11/h2-4,7,13-14,19H,5-6,8-9H2,1H3/t13-,14+/m1/s1
• InChIKey: DWLUYDJVJYOXAJ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1786304
• LogD (pH = 7.4): -1.194638
• Log P: -1.1784222
• Molar Refractivity: 82.1742 cm^3
• Polarizability: 32.548447 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.26
• LOG S: -1.32
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 1