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

• ChemBase ID: 698792
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(C#N)cccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C17H21N3O3S/c1-2-7-19-8-9-20(16-12-24(22,23)11-15(16)19)17(21)14-6-4-3-5-13(14)10-18/h3-6,15-16H,2,7-9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: OXDJBUWCPCFJRR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.42550462
• LogD (pH = 7.4): 0.6303252
• Log P: 0.6336753
• Molar Refractivity: 90.9163 cm^3
• Polarizability: 35.83957 Å^3
• Polar Surface Area: 81.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.02
• LOG S: -3.29
• Polar Surface Area: 81.48 Å^2
• Rotatable Bonds: 3