(4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 325461
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(cc(c3)C)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C16H22N2O3S/c1-11-6-12(2)8-13(7-11)16(19)18-5-4-17(3)14-9-22(20,21)10-15(14)18/h6-8,14-15H,4-5,9-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: GHKVGHIXXNXRDW-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(3,5-dimethylbenzoyl)-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.83176917
• LogD (pH = 7.4): 0.92378277
• Log P: 0.92509156
• Molar Refractivity: 86.0045 cm^3
• Polarizability: 33.84097 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: 0.63
• LOG S: -2.09
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1