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

• ChemBase ID: 504128
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)Nc3c(c4occc4)cccc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Nc1ccccc1c1ccco1
• InChI: InChI=1S/C17H19N3O4S/c21-17(20-8-7-18-14-10-25(22,23)11-15(14)20)19-13-5-2-1-4-12(13)16-6-3-9-24-16/h1-6,9,14-15,18H,7-8,10-11H2,(H,19,21)/t14-,15+/m0/s1
• InChIKey: GLRCUCXZADLNEF-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.297596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44586864
• LogD (pH = 7.4): 0.2533822
• Log P: 0.27619737
• Molar Refractivity: 92.6158 cm^3
• Polarizability: 37.626583 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -2.54
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 2