(4aR,7aS)-1-ethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 687712
• Molecular Formular: C18H23N3O2S2
• Molecular Mass: 377.52412
• Monoisotopic Mass: 377.12316899
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(cs1)c1ccccc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H23N3O2S2/c1-2-20-8-9-21(17-13-25(22,23)12-16(17)20)10-18-19-15(11-24-18)14-6-4-3-5-7-14/h3-7,11,16-17H,2,8-10,12-13H2,1H3/t16-,17+/m1/s1
• InChIKey: AXLNDXKGQQGVDY-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2231042
• LogD (pH = 7.4): 1.653991
• Log P: 1.663496
• Molar Refractivity: 99.6412 cm^3
• Polarizability: 41.39014 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.62
• LOG S: -3.18
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4