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

• ChemBase ID: 719854
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3nc[nH]c3)CCN2Cc2cc(OCC)ccc2)C1
• Canonical SMILES: CCOc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1
• InChI: InChI=1S/C19H26N4O3S/c1-2-26-17-5-3-4-15(8-17)10-22-6-7-23(11-16-9-20-14-21-16)19-13-27(24,25)12-18(19)22/h3-5,8-9,14,18-19H,2,6-7,10-13H2,1H3,(H,20,21)/t18-,19+/m0/s1
• InChIKey: SXYJEEOQGTWVIA-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 0.42826477
• Molar Refractivity: 103.85 cm^3
• Polarizability: 41.602234 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.908468
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5069257
• LogD (pH = 7.4): 0.392733

供应商提供(Chembridge)

• Log P: 0.01
• LOG S: -1.05
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1