(4aS,7aR)-4-acetyl-N-(2-chlorophenyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 522320
• Molecular Formular: C15H18ClN3O4S
• Molecular Mass: 371.83912
• Monoisotopic Mass: 371.07065475
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)Nc3c(Cl)cccc3)CCN2C(=O)C)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C)Nc1ccccc1Cl
• InChI: InChI=1S/C15H18ClN3O4S/c1-10(20)18-6-7-19(14-9-24(22,23)8-13(14)18)15(21)17-12-5-3-2-4-11(12)16/h2-5,13-14H,6-9H2,1H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: ZMLBGAIXWBIXLF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-4-acetyl-N-(2-chlorophenyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aS,7aR)-4-acetyl-N-(2-chlorophenyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aS*,7aR*)-4-acetyl-N-(2-chlorophenyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.034313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21728788
• LogD (pH = 7.4): -0.21729726
• Log P: -0.21728767
• Molar Refractivity: 89.4594 cm^3
• Polarizability: 35.19291 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.07
• LOG S: -3.28
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 1