(4aS,7aR)-1-(2,5-dimethylbenzoyl)-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 407232
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccc(c3)C)C)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C18H24N2O4S/c1-4-17(21)19-7-8-20(16-11-25(23,24)10-15(16)19)18(22)14-9-12(2)5-6-13(14)3/h5-6,9,15-16H,4,7-8,10-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: BHYGILBYKRUSGH-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2,5-dimethylbenzoyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2,5-dimethylbenzoyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(2,5-dimethylbenzoyl)-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.85252136
• LogD (pH = 7.4): 0.8525217
• Log P: 0.8525217
• Molar Refractivity: 94.9026 cm^3
• Polarizability: 37.238552 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.54
• LOG S: -2.32
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2