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

• ChemBase ID: 316827
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3cc(C#N)ccc3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C17H22N4O4S/c1-25-8-7-20-5-6-21(16-12-26(23,24)11-15(16)20)17(22)19-14-4-2-3-13(9-14)10-18/h2-4,9,15-16H,5-8,11-12H2,1H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: GTPHBDSYRHPHEE-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.014994
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.32987776
• LogD (pH = 7.4): -0.2403762
• Log P: -0.23910601
• Molar Refractivity: 97.1485 cm^3
• Polarizability: 37.913036 Å^3
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.0
• LOG S: -3.53
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 4