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

• ChemBase ID: 340694
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)C4CCC4)CC2)CS(=O)(=O)C3)nc(oc1C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nc(oc1C)C)C1CCC1
• InChI: InChI=1S/C17H23N3O5S/c1-10-15(18-11(2)25-10)17(22)20-7-6-19(16(21)12-4-3-5-12)13-8-26(23,24)9-14(13)20/h12-14H,3-9H2,1-2H3/t13-,14+/m1/s1
• InChIKey: VESDGLPCQXZROS-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.000125
• LogD (pH = 7.4): -1.0001242
• Log P: -1.0001242
• Molar Refractivity: 92.1213 cm^3
• Polarizability: 36.31917 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.94
• LOG S: -1.63
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 2