(4aS,7aR)-1-[(3,5-dimethylphenyl)methyl]-4-(1H-imidazol-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 824020
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3nc[nH]c3)CCN2Cc2cc(cc(c2)C)C)C1
• Canonical SMILES: Cc1cc(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)Cc2c[nH]cn2)cc(c1)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-5-15(2)7-16(6-14)9-22-3-4-23(10-17-8-20-13-21-17)19-12-26(24,25)11-18(19)22/h5-8,13,18-19H,3-4,9-12H2,1-2H3,(H,20,21)/t18-,19+/m0/s1
• InChIKey: QLZVCHUTEBDJAA-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(3,5-dimethylphenyl)methyl]-4-(1H-imidazol-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(3,5-dimethylphenyl)methyl]-4-(1H-imidazol-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(3,5-dimethylbenzyl)-4-(1H-imidazol-4-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908468
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.012214367
• LogD (pH = 7.4): 1.2027795
• Log P: 1.2559708
• Molar Refractivity: 102.7206 cm^3
• Polarizability: 40.76283 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -1.34
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4