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

• ChemBase ID: 497274
• Molecular Formular: C16H19ClN2O5S
• Molecular Mass: 386.85046
• Monoisotopic Mass: 386.0703204
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C)CCN2C(=O)COc2cc(Cl)ccc2)C1
• Canonical SMILES: Clc1cccc(c1)OCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C16H19ClN2O5S/c1-11(20)18-5-6-19(15-10-25(22,23)9-14(15)18)16(21)8-24-13-4-2-3-12(17)7-13/h2-4,7,14-15H,5-6,8-10H2,1H3/t14-,15+/m1/s1
• InChIKey: YZWRGSDUHTWDPT-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-[2-(3-chlorophenoxy)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-[2-(3-chlorophenoxy)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-acetyl-4-[(3-chlorophenoxy)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.516714
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6080832
• LogD (pH = 7.4): -0.60808307
• Log P: -0.60808307
• Molar Refractivity: 90.2897 cm^3
• Polarizability: 36.586784 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.56
• LOG S: -2.5
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3