(4aS,7aR)-1-(3-fluorobenzoyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 752988
• Molecular Formular: C16H21FN2O3S
• Molecular Mass: 340.4129432
• Monoisotopic Mass: 340.12569176
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(F)ccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C16H21FN2O3S/c1-2-6-18-7-8-19(15-11-23(21,22)10-14(15)18)16(20)12-4-3-5-13(17)9-12/h3-5,9,14-15H,2,6-8,10-11H2,1H3/t14-,15+/m1/s1
• InChIKey: USPLQOMFXPERSB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3-fluorobenzoyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(3-fluorobenzoyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(3-fluorobenzoyl)-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.69650084
• LogD (pH = 7.4): 0.91661024
• Log P: 0.92028105
• Molar Refractivity: 85.4111 cm^3
• Polarizability: 33.709824 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.02
• LOG S: -2.55
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3