(4aS,7aR)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 554662
• Molecular Formular: C15H24N4O3S2
• Molecular Mass: 372.50606
• Monoisotopic Mass: 372.12898265
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCC)c(nc(s1)N)CC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1sc(nc1CC)N
• InChI: InChI=1S/C15H24N4O3S2/c1-3-5-18-6-7-19(12-9-24(21,22)8-11(12)18)14(20)13-10(4-2)17-15(16)23-13/h11-12H,3-9H2,1-2H3,(H2,16,17)/t11-,12+/m1/s1
• InChIKey: MHKFYJYRYVVCDX-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 5-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-4-ethyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.803314
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.13564372
• LogD (pH = 7.4): 0.25430137
• Log P: 0.25604138
• Molar Refractivity: 93.5793 cm^3
• Polarizability: 36.61813 Å^3
• Polar Surface Area: 96.6 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: -0.08
• LOG S: -3.16
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 4