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

• ChemBase ID: 454713
• Molecular Formular: C16H20N2O5S
• Molecular Mass: 352.4054
• Monoisotopic Mass: 352.10929275
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C)CCN2C(=O)Cc2cc(O)ccc2)C1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C16H20N2O5S/c1-11(19)17-5-6-18(15-10-24(22,23)9-14(15)17)16(21)8-12-3-2-4-13(20)7-12/h2-4,7,14-15,20H,5-6,8-10H2,1H3/t14-,15+/m1/s1
• InChIKey: KLJJTBQCKXSHGY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.43806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1983068
• LogD (pH = 7.4): -1.202194
• Log P: -1.1982569
• Molar Refractivity: 86.2256 cm^3
• Polarizability: 34.578983 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.64
• LOG S: -1.95
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2