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

• ChemBase ID: 606278
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(O)ccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C16H22N2O4S/c1-2-6-17-7-8-18(15-11-23(21,22)10-14(15)17)16(20)12-4-3-5-13(19)9-12/h3-5,9,14-15,19H,2,6-8,10-11H2,1H3/t14-,15+/m1/s1
• InChIKey: PJDDVTKVIDRPGA-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816944
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2335562
• LogD (pH = 7.4): 0.45378208
• Log P: 0.4740138
• Molar Refractivity: 87.1756 cm^3
• Polarizability: 34.62471 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: 0.42
• LOG S: -1.45
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3