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

• ChemBase ID: 594645
• Molecular Formular: C19H23FN4O
• Molecular Mass: 342.4105232
• Monoisotopic Mass: 342.1855896
• SMILES: n1(ncc(c1)CN1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C19H23FN4O/c1-14(25)22-9-15-2-5-19(13-22)23(10-15)11-16-8-21-24(12-16)18-6-3-17(20)4-7-18/h3-4,6-8,12,15,19H,2,5,9-11,13H2,1H3/t15-,19+/m0/s1
• InChIKey: ACZOLCLKZARHSS-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.47294474
• LogD (pH = 7.4): 1.2538071
• Log P: 1.787263
• Molar Refractivity: 95.3215 cm^3
• Polarizability: 36.747116 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.86
• LOG S: -3.29
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3