(1S,4S)-2-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 493954
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: c1ccc(cc1)Cn1cc(c(n1)c1ccc2c(c1)OCO2)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C24H25N3O2/c1-2-4-17(5-3-1)13-27-15-20(14-26-12-18-6-8-21(26)10-18)24(25-27)19-7-9-22-23(11-19)29-16-28-22/h1-5,7,9,11,15,18,21H,6,8,10,12-14,16H2/t18-,21-/m0/s1
• InChIKey: LPPCSEFGYBXIGJ-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2618277
• LogD (pH = 7.4): 2.787348
• Log P: 4.524858
• Molar Refractivity: 123.2 cm^3
• Polarizability: 44.88481 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: 4.2
• LOG S: -4.6
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5