5-[(4aS,7aR)-6,6-dioxo-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 608330
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(C#N)cc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C16H20N4O3S/c1-2-5-19-6-7-20(15-11-24(22,23)10-14(15)19)16(21)12-3-4-13(8-17)18-9-12/h3-4,9,14-15H,2,5-7,10-11H2,1H3/t14-,15+/m1/s1
• InChIKey: CAWSYHSFXZHSDW-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4aS,7aR)-6,6-dioxo-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[(4aS,7aR)-6,6-dioxo-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.39379492
• LogD (pH = 7.4): -0.20124772
• Log P: -0.19814679
• Molar Refractivity: 88.3874 cm^3
• Polarizability: 34.979515 Å^3
• Polar Surface Area: 94.37 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: -0.4
• LOG S: -2.97
• Polar Surface Area: 94.37 Å^2
• Rotatable Bonds: 3