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

• ChemBase ID: 348427
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C18H26N2O4S/c1-13(2)18(21)20-8-7-19(16-11-25(22,23)12-17(16)20)10-14-5-4-6-15(9-14)24-3/h4-6,9,13,16-17H,7-8,10-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: RMMAAIRGUDSOGK-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7873568
• LogD (pH = 7.4): 0.8534866
• Log P: 0.8543983
• Molar Refractivity: 95.5288 cm^3
• Polarizability: 38.572857 Å^3
• Polar Surface Area: 66.92 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: 1.38
• LOG S: -3.05
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4