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

• ChemBase ID: 645723
• Molecular Formular: C19H28N2O3S
• Molecular Mass: 364.50222
• Monoisotopic Mass: 364.18206377
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C19H28N2O3S/c1-4-15-5-7-16(8-6-15)11-20-9-10-21(19(22)14(2)3)18-13-25(23,24)12-17(18)20/h5-8,14,17-18H,4,9-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: QGFOAZUHSXWUEJ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8433826
• LogD (pH = 7.4): 1.9682117
• Log P: 1.9700596
• Molar Refractivity: 98.7078 cm^3
• Polarizability: 39.641857 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