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

• ChemBase ID: 853325
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(OCC)ccc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)OCC
• InChI: InChI=1S/C17H24N2O5S/c1-2-24-14-5-3-4-13(10-14)17(21)19-7-6-18(8-9-20)15-11-25(22,23)12-16(15)19/h3-5,10,15-16,20H,2,6-9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: FLHYHBRQFZUQMY-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3-ethoxybenzoyl)-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(3-ethoxybenzoyl)-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-4-(3-ethoxybenzoyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 0.54
• LOG S: -2.35

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.592457
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6519643
• LogD (pH = 7.4): -0.59351504
• Log P: -0.5927166
• Molar Refractivity: 93.4262 cm^3
• Polarizability: 37.18275 Å^3
• Polar Surface Area: 87.15 Å^2