3-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]benzonitrile

• ChemBase ID: 345352
• Molecular Formular: C17H19N3O5S
• Molecular Mass: 377.41486
• Monoisotopic Mass: 377.10454172
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(C#N)ccc3)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C17H19N3O5S/c1-25-9-16(21)19-5-6-20(15-11-26(23,24)10-14(15)19)17(22)13-4-2-3-12(7-13)8-18/h2-4,7,14-15H,5-6,9-11H2,1H3/t14-,15+/m1/s1
• InChIKey: UQMZGQAEVRFAAF-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 3-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]benzonitrile
• Synonyms: 3-{[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.766459
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1928823
• LogD (pH = 7.4): -1.1928823
• Log P: -1.1928823
• Molar Refractivity: 92.3683 cm^3
• Polarizability: 36.316177 Å^3
• Polar Surface Area: 107.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.45
• LOG S: -2.29
• Polar Surface Area: 107.78 Å^2
• Rotatable Bonds: 3