(4aR,7aS)-1-(2-hydroxyethyl)-4-(1,3-thiazol-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 684448
• Molecular Formular: C12H19N3O3S2
• Molecular Mass: 317.42756
• Monoisotopic Mass: 317.08678348
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ncsc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cscn1
• InChI: InChI=1S/C12H19N3O3S2/c16-4-3-14-1-2-15(5-10-6-19-9-13-10)12-8-20(17,18)7-11(12)14/h6,9,11-12,16H,1-5,7-8H2/t11-,12+/m1/s1
• InChIKey: XOJKRGGZAWYYPI-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-hydroxyethyl)-4-(1,3-thiazol-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-hydroxyethyl)-4-(1,3-thiazol-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-6,6-dioxido-4-(1,3-thiazol-4-ylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592457
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7445601
• LogD (pH = 7.4): -1.4145337
• Log P: -1.4081843
• Molar Refractivity: 76.5715 cm^3
• Polarizability: 31.156265 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.7
• LOG S: 0.5
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4