(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 709826
• Molecular Formular: C18H27FN2O2S
• Molecular Mass: 354.4825832
• Monoisotopic Mass: 354.17772733
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(c(c(cc1)C)F)C)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C18H27FN2O2S/c1-4-7-20-8-9-21(17-12-24(22,23)11-16(17)20)10-15-6-5-13(2)18(19)14(15)3/h5-6,16-17H,4,7-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: FQKUWSPURDLVPU-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(3-fluoro-2,4-dimethylbenzyl)-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4647692
• LogD (pH = 7.4): 2.5275016
• Log P: 2.5905282
• Molar Refractivity: 95.1644 cm^3
• Polarizability: 37.705494 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -2.81
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4