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

• ChemBase ID: 726387
• Molecular Formular: C19H26N2O5S
• Molecular Mass: 394.48514
• Monoisotopic Mass: 394.15624294
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3ccc(cc3)OCC)CCN2C(=O)C(C)C)C1
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C19H26N2O5S/c1-4-26-15-7-5-14(6-8-15)19(23)21-10-9-20(18(22)13(2)3)16-11-27(24,25)12-17(16)21/h5-8,13,16-17H,4,9-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: XNGRJSBCZNLGDK-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.56780136
• LogD (pH = 7.4): 0.5678019
• Log P: 0.5678019
• Molar Refractivity: 100.6065 cm^3
• Polarizability: 39.928925 Å^3
• Polar Surface Area: 83.99 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: 1.02
• LOG S: -2.95
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4