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

• ChemBase ID: 570852
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3ccc(cc3)CC)CCN2C(=O)C(C)C)C1
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C19H26N2O4S/c1-4-14-5-7-15(8-6-14)19(23)21-10-9-20(18(22)13(2)3)16-11-26(24,25)12-17(16)21/h5-8,13,16-17H,4,9-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: GDQOICFXJINLTG-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3266548
• LogD (pH = 7.4): 1.3266553
• Log P: 1.3266553
• Molar Refractivity: 99.0369 cm^3
• Polarizability: 39.14519 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.96
• LOG S: -2.78
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3