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

• ChemBase ID: 550013
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3c(CC)cccc3)CCN2Cc2ncc[nH]2)C1
• Canonical SMILES: CCc1ccccc1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H26N4O2S/c1-2-15-5-3-4-6-16(15)11-22-9-10-23(12-19-20-7-8-21-19)18-14-26(24,25)13-17(18)22/h3-8,17-18H,2,9-14H2,1H3,(H,20,21)/t17-,18+/m1/s1
• InChIKey: AHJFBUXQQVIOGZ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15139785
• LogD (pH = 7.4): 1.1243092
• Log P: 1.1788127
• Molar Refractivity: 102.1296 cm^3
• Polarizability: 40.8399 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -2.16
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5