(1R,5S)-6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 665684
• Molecular Formular: C17H21FN4
• Molecular Mass: 300.3738432
• Monoisotopic Mass: 300.17502491
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C17H21FN4/c18-15-4-2-13(3-5-15)17-14(8-20-21-17)11-22-10-12-1-6-16(22)9-19-7-12/h2-5,8,12,16,19H,1,6-7,9-11H2,(H,20,21)/t12-,16+/m1/s1
• InChIKey: QJGNJFWYJSTPCP-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5S)-6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5S*)-6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4184194
• LogD (pH = 7.4): -0.45227212
• Log P: 2.428762
• Molar Refractivity: 85.8455 cm^3
• Polarizability: 34.06132 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -2.13
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3