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

• ChemBase ID: 548851
• Molecular Formular: C14H19FN4O
• Molecular Mass: 278.3252632
• Monoisotopic Mass: 278.15428947
• SMILES: C(=O)(c1c(F)cncc1)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1ccncc1F
• InChI: InChI=1S/C14H19FN4O/c1-18-4-5-19-8-10(6-11(19)9-18)17-14(20)12-2-3-16-7-13(12)15/h2-3,7,10-11H,4-6,8-9H2,1H3,(H,17,20)/t10-,11-/m0/s1
• InChIKey: PCJPSKJFGBTJPT-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0612197
• LogD (pH = 7.4): -1.315868
• Log P: -0.15367527
• Molar Refractivity: 74.3986 cm^3
• Polarizability: 28.285948 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.39
• LOG S: -1.35
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2