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

• ChemBase ID: 437913
• Molecular Formular: C20H26FN5O
• Molecular Mass: 371.4517432
• Monoisotopic Mass: 371.2121387
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3c(n[nH]c3)c3ccc(cc3)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C20H26FN5O/c1-24(2)20(27)26-11-14-3-8-18(13-26)25(10-14)12-16-9-22-23-19(16)15-4-6-17(21)7-5-15/h4-7,9,14,18H,3,8,10-13H2,1-2H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: QLGQUBLYRYUQRD-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43621475
• LogD (pH = 7.4): 1.3371068
• Log P: 2.152511
• Molar Refractivity: 103.8815 cm^3
• Polarizability: 40.398727 Å^3
• Polar Surface Area: 55.47 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: 2.31
• LOG S: -3.88
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3