(1S,5R)-3-benzyl-6-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 556063
• Molecular Formular: C24H28N4
• Molecular Mass: 372.50592
• Monoisotopic Mass: 372.23139692
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H28N4/c1-2-5-20(6-3-1)15-26-16-22-9-12-24(19-26)27(18-22)17-21-7-10-23(11-8-21)28-14-4-13-25-28/h1-8,10-11,13-14,22,24H,9,12,15-19H2/t22-,24+/m0/s1
• InChIKey: ZINDPMRXFQKUEO-LADGPHEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9091486
• LogD (pH = 7.4): 3.0157433
• Log P: 4.14214
• Molar Refractivity: 115.4465 cm^3
• Polarizability: 45.250217 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.47
• LOG S: -3.87
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5