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

• ChemBase ID: 790150
• Molecular Formular: C19H28N2O3S
• Molecular Mass: 364.50222
• Monoisotopic Mass: 364.18206377
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1cc(ccc1)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)C)C
• InChI: InChI=1S/C19H28N2O3S/c1-14(2)9-19(22)21-8-7-20(11-16-6-4-5-15(3)10-16)17-12-25(23,24)13-18(17)21/h4-6,10,14,17-18H,7-9,11-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: OBUIZTAMAPEWIK-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.538409
• LogD (pH = 7.4): 1.7113745
• Log P: 1.7140925
• Molar Refractivity: 98.6819 cm^3
• Polarizability: 39.642723 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.45
• LOG S: -3.95
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4