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

• ChemBase ID: 843845
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(O)cccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1O
• InChI: InChI=1S/C16H22N2O4S/c1-2-7-17-8-9-18(14-11-23(21,22)10-13(14)17)16(20)12-5-3-4-6-15(12)19/h3-6,13-14,19H,2,7-11H2,1H3/t13-,14+/m1/s1
• InChIKey: ZOMHKOCGHZZQMV-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.170963
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9076696
• LogD (pH = 7.4): 1.0529941
• Log P: 1.1240138
• Molar Refractivity: 87.1756 cm^3
• Polarizability: 34.626686 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -1.75
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3