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

• ChemBase ID: 370342
• Molecular Formular: C19H27FN2O3S
• Molecular Mass: 382.4926832
• Monoisotopic Mass: 382.17264195
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1cc(c(cc1)F)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)F)C
• InChI: InChI=1S/C19H27FN2O3S/c1-13(2)8-19(23)22-7-6-21(17-11-26(24,25)12-18(17)22)10-15-4-5-16(20)14(3)9-15/h4-5,9,13,17-18H,6-8,10-12H2,1-3H3/t17-,18+/m0/s1
• InChIKey: QJZZXJXLQRXYGN-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(4-fluoro-3-methylbenzyl)-4-(3-methylbutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8061293
• LogD (pH = 7.4): 1.8561183
• Log P: 1.8567944
• Molar Refractivity: 98.8983 cm^3
• Polarizability: 39.337673 Å^3
• Polar Surface Area: 57.69 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: 2.5
• LOG S: -4.12
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4