(5-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-ethoxyphenyl)methanol

• ChemBase ID: 659692
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(c(cc1)OCC)CO)CC1CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H34N2O2/c1-2-26-22-9-7-18(10-20(22)16-25)11-23-12-19-6-8-21(15-23)24(14-19)13-17-4-3-5-17/h7,9-10,17,19,21,25H,2-6,8,11-16H2,1H3/t19-,21+/m0/s1
• InChIKey: LQCFWULADBRKEP-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-ethoxyphenyl)methanol
• IUPAC Traditional name: (5-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-ethoxyphenyl)methanol
• Synonyms: (5-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2-ethoxyphenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6238882
• LogD (pH = 7.4): 1.468179
• Log P: 2.9887812
• Molar Refractivity: 107.0429 cm^3
• Polarizability: 41.95771 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -3.21
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7