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

• ChemBase ID: 733567
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3ccccc3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C16H23N3O4S/c1-23-10-9-18-7-8-19(15-12-24(21,22)11-14(15)18)16(20)17-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,17,20)/t14-,15+/m1/s1
• InChIKey: JRTWWZCTERZMQV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.375462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18835187
• LogD (pH = 7.4): -0.09650871
• Log P: -0.0952022
• Molar Refractivity: 91.4269 cm^3
• Polarizability: 36.061333 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: -0.1
• LOG S: -3.0
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4