(1R,5S)-6-({5-[(2-ethoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-6-azabicyclo[3.2.1]octane

• ChemBase ID: 659962
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: n12c(cc(n1)CN1[C@@H]3C[C@H](C1)CCC3)CN(Cc1c(OCC)cccc1)CC2
• Canonical SMILES: CCOc1ccccc1CN1CCn2c(C1)cc(n2)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C23H32N4O/c1-2-28-23-9-4-3-7-19(23)15-25-10-11-27-22(17-25)13-20(24-27)16-26-14-18-6-5-8-21(26)12-18/h3-4,7,9,13,18,21H,2,5-6,8,10-12,14-17H2,1H3/t18-,21+/m1/s1
• InChIKey: FMDPLKKUYPXUNS-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-({5-[(2-ethoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-6-({5-[(2-ethoxyphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-6-azabicyclo[3.2.1]octane
• Synonyms: 2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylmethyl]-5-(2-ethoxybenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.25822216
• LogD (pH = 7.4): 2.359656
• Log P: 3.2835991
• Molar Refractivity: 124.4107 cm^3
• Polarizability: 43.97626 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -3.19
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6