(1S,5R)-3-benzyl-6-(3-phenyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 662648
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c29-24(23-13-22(25-26-23)20-9-5-2-6-10-20)28-16-19-11-12-21(28)17-27(15-19)14-18-7-3-1-4-8-18/h1-10,13,19,21H,11-12,14-17H2,(H,25,26)/t19-,21+/m0/s1
• InChIKey: UAXWVBFJJXDTTO-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.408508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93324757
• LogD (pH = 7.4): 2.6993136
• Log P: 3.4391513
• Molar Refractivity: 115.743 cm^3
• Polarizability: 45.360416 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: 2.43
• LOG S: -4.09
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4