(1R,5S)-6-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase ID: 418481
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: C1C[C@H]2CN([C@@H](C1)C2)Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O2/c1-2-5-18(6-3-1)14-28-16-21(15-27-13-19-7-4-8-22(27)11-19)25(26-28)20-9-10-23-24(12-20)30-17-29-23/h1-3,5-6,9-10,12,16,19,22H,4,7-8,11,13-15,17H2/t19-,22+/m1/s1
• InChIKey: WBIXIBSQFCABAC-KNQAVFIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-6-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-6-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5634751
• LogD (pH = 7.4): 2.7778735
• Log P: 4.9694266
• Molar Refractivity: 127.801 cm^3
• Polarizability: 46.730408 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.76
• LOG S: -4.16
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5