(4aR,7aS)-4-(3-cyano-5-fluorobenzoyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 674386
• Molecular Formular: C17H19FN4O4S
• Molecular Mass: 394.4205632
• Monoisotopic Mass: 394.11110433
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cc(C#N)cc(c1)F
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C17H19FN4O4S/c1-20(2)17(24)22-4-3-21(14-9-27(25,26)10-15(14)22)16(23)12-5-11(8-19)6-13(18)7-12/h5-7,14-15H,3-4,9-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ZOBFIEJYZGSDJU-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-4-(3-cyano-5-fluorobenzoyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-4-(3-cyano-5-fluorobenzoyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-4-(3-cyano-5-fluorobenzoyl)-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7622524
• LogD (pH = 7.4): -0.76225215
• Log P: -0.76225215
• Molar Refractivity: 94.6014 cm^3
• Polarizability: 36.50544 Å^3
• Polar Surface Area: 101.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.82
• LOG S: -2.95
• Polar Surface Area: 101.79 Å^2
• Rotatable Bonds: 1