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

• ChemBase ID: 379347
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C)CCN2C(=O)CCc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C18H24N2O5S/c1-13(21)19-9-10-20(17-12-26(23,24)11-16(17)19)18(22)8-5-14-3-6-15(25-2)7-4-14/h3-4,6-7,16-17H,5,8-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: XWPKZOQBWRHRQX-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.60779434
• LogD (pH = 7.4): -0.6077941
• Log P: -0.6077941
• Molar Refractivity: 95.3089 cm^3
• Polarizability: 38.30715 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.52
• LOG S: -2.42
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4