(4aS,7aR)-1-[(6-methylpyridin-2-yl)methyl]-4-(pyridin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 341425
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(ccc3)C)CCN2Cc2ccncc2)C1
• Canonical SMILES: Cc1cccc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C19H24N4O2S/c1-15-3-2-4-17(21-15)12-23-10-9-22(11-16-5-7-20-8-6-16)18-13-26(24,25)14-19(18)23/h2-8,18-19H,9-14H2,1H3/t18-,19+/m1/s1
• InChIKey: LEJUTBOQABJQCW-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(6-methylpyridin-2-yl)methyl]-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(6-methylpyridin-2-yl)methyl]-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(6-methyl-2-pyridinyl)methyl]-4-(4-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.3532467
• LogD (pH = 7.4): 0.0362788
• Log P: 0.04362343
• Molar Refractivity: 99.9611 cm^3
• Polarizability: 40.386257 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.58
• LOG S: 0.43
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4