(1R,5R)-3-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 680906
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C20H25FN4O/c1-2-9-24-11-14-7-8-15(24)13-25(12-14)20(26)19-10-18(22-23-19)16-5-3-4-6-17(16)21/h3-6,10,14-15H,2,7-9,11-13H2,1H3,(H,22,23)/t14-,15-/m1/s1
• InChIKey: PQMYFZGZXDHLBM-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.23543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.109336406
• LogD (pH = 7.4): 1.5623515
• Log P: 2.4945588
• Molar Refractivity: 100.6194 cm^3
• Polarizability: 39.064774 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.95
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4