2-[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-oxo-N-phenylacetamide

• ChemBase ID: 718354
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)Nc3ccccc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C18H25N3O4S/c1-13(2)10-20-8-9-21(16-12-26(24,25)11-15(16)20)18(23)17(22)19-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: UBQDBPFDBBCYJT-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.261568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4508643
• LogD (pH = 7.4): 0.67838514
• Log P: 0.68227357
• Molar Refractivity: 99.068 cm^3
• Polarizability: 39.11596 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.85
• LOG S: -2.69
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4