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

• ChemBase ID: 690073
• Molecular Formular: C24H28N4
• Molecular Mass: 372.50592
• Monoisotopic Mass: 372.23139692
• SMILES: n1(ncc(c1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C24H28N4/c1-3-7-20(8-4-1)14-26-15-21-11-12-24(19-26)27(16-21)17-22-13-25-28(18-22)23-9-5-2-6-10-23/h1-10,13,18,21,24H,11-12,14-17,19H2/t21-,24+/m0/s1
• InChIKey: CPGAKJUPJXYARH-XUZZJYLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0486224
• LogD (pH = 7.4): 3.0864465
• Log P: 4.14214
• Molar Refractivity: 115.4465 cm^3
• Polarizability: 45.250797 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