2-(4-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 323675
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(c(nn(c1)CCO)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: OCCn1cc(c(n1)C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H32N4O2/c1-17-20(15-26(23-17)9-10-27)14-25-13-19-3-6-21(25)16-24(12-19)11-18-4-7-22(28-2)8-5-18/h4-5,7-8,15,19,21,27H,3,6,9-14,16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: JTJUFVGQRNEDGD-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• Synonyms: 2-(4-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.2575676
• LogD (pH = 7.4): 0.7818982
• Log P: 1.7677784
• Molar Refractivity: 123.3352 cm^3
• Polarizability: 43.39465 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.400521
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.27
• LOG S: -2.08
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5