(1S,5R)-6-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 401412
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)cc(n[nH]1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C20H26N4O/c1-3-14-4-7-16(8-5-14)18-10-19(22-21-18)20(25)24-12-15-6-9-17(24)13-23(2)11-15/h4-5,7-8,10,15,17H,3,6,9,11-13H2,1-2H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: JKUSSXYERLOYQM-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[5-(4-ethylphenyl)-2H-pyrazole-3-carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-{[3-(4-ethylphenyl)-1H-pyrazol-5-yl]carbonyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.446671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25126964
• LogD (pH = 7.4): 2.0189962
• Log P: 2.6864688
• Molar Refractivity: 100.7726 cm^3
• Polarizability: 39.34712 Å^3
• Polar Surface Area: 52.23 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: 1.94
• LOG S: -3.33
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3