{4-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}methanol

• ChemBase ID: 387953
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)c2ccc(cc2)CO)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H28N2O3/c1-28-22-10-5-17(6-11-22)12-24-13-19-4-9-21(15-24)25(14-19)23(27)20-7-2-18(16-26)3-8-20/h2-3,5-8,10-11,19,21,26H,4,9,12-16H2,1H3/t19-,21+/m0/s1
• InChIKey: WPDSADKGINLCGU-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}methanol
• IUPAC Traditional name: {4-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}methanol
• Synonyms: (4-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0037977889
• LogD (pH = 7.4): 1.76298
• Log P: 2.487896
• Molar Refractivity: 110.693 cm^3
• Polarizability: 42.524467 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -3.13
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5