N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-fluoro-3-hydroxybenzamide

• ChemBase ID: 600049
• Molecular Formular: C15H20FN3O2
• Molecular Mass: 293.3366032
• Monoisotopic Mass: 293.15395512
• SMILES: N12[C@@H](C[C@H](NC(=O)c3cc(c(cc3)F)O)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1ccc(c(c1)O)F
• InChI: InChI=1S/C15H20FN3O2/c1-18-4-5-19-8-11(7-12(19)9-18)17-15(21)10-2-3-13(16)14(20)6-10/h2-3,6,11-12,20H,4-5,7-9H2,1H3,(H,17,21)/t11-,12-/m0/s1
• InChIKey: IRBPULBHNJVWQH-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-fluoro-3-hydroxybenzamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-4-fluoro-3-hydroxybenzamide
• Synonyms: 4-fluoro-3-hydroxy-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.739383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.102478
• LogD (pH = 7.4): -0.5084055
• Log P: -0.26742762
• Molar Refractivity: 78.5364 cm^3
• Polarizability: 29.788292 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -1.44
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2