2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N-(4-methylphenyl)acetamide

• ChemBase ID: 487785
• Molecular Formular: C18H25N3O5S
• Molecular Mass: 395.4732
• Monoisotopic Mass: 395.15149192
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O5S/c1-13-3-5-14(6-4-13)19-17(22)9-20-7-8-21(18(23)10-26-2)16-12-27(24,25)11-15(16)20/h3-6,15-16H,7-12H2,1-2H3,(H,19,22)/t15-,16+/m0/s1
• InChIKey: REWXQFWPGBEXNJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-(4-methylphenyl)acetamide
• IUPAC Traditional name: 2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-(4-methylphenyl)acetamide
• Synonyms: 2-[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-(4-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.804397
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.70691407
• LogD (pH = 7.4): -0.7043733
• Log P: -0.70434064
• Molar Refractivity: 101.1081 cm^3
• Polarizability: 39.767982 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.07
• LOG S: -3.0
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5