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

• ChemBase ID: 388328
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(O)ccc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)O)C
• InChI: InChI=1S/C17H24N2O4S/c1-12(2)9-18-6-7-19(16-11-24(22,23)10-15(16)18)17(21)13-4-3-5-14(20)8-13/h3-5,8,12,15-16,20H,6-7,9-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: KALQFQAOLGNKLV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3-hydroxybenzoyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(3-hydroxybenzoyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 3-{[(4aS*,7aR*)-4-isobutyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Polarizability: 36.458298 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.81711
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43606964
• LogD (pH = 7.4): 0.8145056
• Log P: 0.83898664
• Molar Refractivity: 91.6472 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -1.85