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

• ChemBase ID: 371496
• Molecular Formular: C19H30N2O3S
• Molecular Mass: 366.5181
• Monoisotopic Mass: 366.19771383
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(OCC)cccc3)CCN2CC(C)C)C1
• Canonical SMILES: CCOc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C19H30N2O3S/c1-4-24-19-8-6-5-7-16(19)12-21-10-9-20(11-15(2)3)17-13-25(22,23)14-18(17)21/h5-8,15,17-18H,4,9-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: NSOLSBXRNFQPMS-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(2-ethoxyphenyl)methyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(2-ethoxyphenyl)methyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(2-ethoxybenzyl)-4-isobutyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.66943496
• LogD (pH = 7.4): 1.8884102
• Log P: 1.985093
• Molar Refractivity: 100.549 cm^3
• Polarizability: 40.70927 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.2
• LOG S: -2.74
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6