(4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(furan-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 415925
• Molecular Formular: C20H24N2O4S
• Molecular Mass: 388.48056
• Monoisotopic Mass: 388.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cocc3)CCN([C@@H]2C1)Cc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccoc1
• InChI: InChI=1S/C20H24N2O4S/c1-2-15-5-3-4-6-16(15)11-21-8-9-22(20(23)17-7-10-26-12-17)19-14-27(24,25)13-18(19)21/h3-7,10,12,18-19H,2,8-9,11,13-14H2,1H3/t18-,19+/m1/s1
• InChIKey: ZMWUTFKPCZCCBM-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(furan-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(furan-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(2-ethylbenzyl)-4-(3-furoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5778424
• LogD (pH = 7.4): 1.7188283
• Log P: 1.7209574
• Molar Refractivity: 102.6903 cm^3
• Polarizability: 40.386215 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.11
• LOG S: -3.83
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4