N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide

• ChemBase ID: 444550
• Molecular Formular: C20H24FN5O2
• Molecular Mass: 385.4352632
• Monoisotopic Mass: 385.19140325
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2)C
• InChI: InChI=1S/C20H24FN5O2/c1-24(10-14-9-22-26(11-14)18-6-2-15(21)3-7-18)20(28)13-25-12-17-5-4-16(23-17)8-19(25)27/h2-3,6-7,9,11,16-17,23H,4-5,8,10,12-13H2,1H3/t16-,17+/m1/s1
• InChIKey: YSZVBEJTVJDRBE-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• IUPAC Traditional name: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• Synonyms: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.462389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6219451
• LogD (pH = 7.4): -1.8012817
• Log P: 0.58772016
• Molar Refractivity: 102.8963 cm^3
• Polarizability: 39.82595 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -2.7
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5