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

• ChemBase ID: 738774
• Molecular Formular: C14H17ClN2O3S
• Molecular Mass: 328.81438
• Monoisotopic Mass: 328.06484109
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(Cl)cccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C14H17ClN2O3S/c1-16-6-7-17(13-9-21(19,20)8-12(13)16)14(18)10-4-2-3-5-11(10)15/h2-5,12-13H,6-9H2,1H3/t12-,13+/m1/s1
• InChIKey: QXCYRVMHNIGAIE-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.42897093
• LogD (pH = 7.4): 0.50128895
• Log P: 0.50229347
• Molar Refractivity: 80.7269 cm^3
• Polarizability: 32.251694 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.81
• LOG S: -2.29
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1