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

• ChemBase ID: 516640
• Molecular Formular: C16H22FN3O4S
• Molecular Mass: 371.4269832
• Monoisotopic Mass: 371.13150542
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3c(F)cccc3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C16H22FN3O4S/c1-24-9-8-19-6-7-20(15-11-25(22,23)10-14(15)19)16(21)18-13-5-3-2-4-12(13)17/h2-5,14-15H,6-11H2,1H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: IFHMOCNYULINJT-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.398647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.037213914
• LogD (pH = 7.4): 0.046282254
• Log P: 0.047499735
• Molar Refractivity: 91.6433 cm^3
• Polarizability: 35.80429 Å^3
• Polar Surface Area: 78.95 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: -0.14
• LOG S: -3.1
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4