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

• ChemBase ID: 646311
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CCC)CCN([C@H]2C1)CCc1ccccc1
• Canonical SMILES: CCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1ccccc1
• InChI: InChI=1S/C18H26N2O3S/c1-2-6-18(21)20-12-11-19(10-9-15-7-4-3-5-8-15)16-13-24(22,23)14-17(16)20/h3-5,7-8,16-17H,2,6,9-14H2,1H3/t16-,17+/m0/s1
• InChIKey: KNNBSBIXBSHYND-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.94150203
• LogD (pH = 7.4): 1.197835
• Log P: 1.2023132
• Molar Refractivity: 93.8471 cm^3
• Polarizability: 37.806572 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -3.46
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5