(4aS,7aR)-1-(dimethyl-1,3-oxazole-4-carbonyl)-4-pentanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 549435
• Molecular Formular: C17H25N3O5S
• Molecular Mass: 383.4625
• Monoisotopic Mass: 383.15149192
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)CCCC)CC2)CS(=O)(=O)C3)nc(oc1C)C
• Canonical SMILES: CCCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C17H25N3O5S/c1-4-5-6-15(21)19-7-8-20(14-10-26(23,24)9-13(14)19)17(22)16-11(2)25-12(3)18-16/h13-14H,4-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: MDHLDXHLQGDWMT-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(dimethyl-1,3-oxazole-4-carbonyl)-4-pentanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(dimethyl-1,3-oxazole-4-carbonyl)-4-pentanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-4-pentanoyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.27
• LOG S: -2.22
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.6348165
• LogD (pH = 7.4): -0.634816
• Log P: -0.63481593
• Molar Refractivity: 93.95 cm^3
• Polarizability: 37.025543 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5