(1S,6R)-3-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 403644
• Molecular Formular: C17H21FN4
• Molecular Mass: 300.3738432
• Monoisotopic Mass: 300.17502491
• SMILES: n1(ncc(c1)CN1C[C@H]2N[C@@H](CC1)CC2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C17H21FN4/c18-14-2-1-3-17(8-14)22-11-13(9-19-22)10-21-7-6-15-4-5-16(12-21)20-15/h1-3,8-9,11,15-16,20H,4-7,10,12H2/t15-,16+/m1/s1
• InChIKey: NAIOLQAKOISFMU-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.483951
• LogD (pH = 7.4): -0.899811
• Log P: 2.192526
• Molar Refractivity: 85.681 cm^3
• Polarizability: 33.379993 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -2.14
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3