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

• ChemBase ID: 587106
• Molecular Formular: C15H25N3O3S
• Molecular Mass: 327.4423
• Monoisotopic Mass: 327.16166268
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCCn1cccc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCn1cccc1
• InChI: InChI=1S/C15H25N3O3S/c19-11-10-18-9-8-17(7-3-6-16-4-1-2-5-16)14-12-22(20,21)13-15(14)18/h1-2,4-5,14-15,19H,3,6-13H2/t14-,15+/m0/s1
• InChIKey: JTWJMHFDDTYFHR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0710852
• LogD (pH = 7.4): -0.81489146
• Log P: -0.70768124
• Molar Refractivity: 85.8826 cm^3
• Polarizability: 34.62155 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.1
• LOG S: -0.49
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 6