4-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}phenol

• ChemBase ID: 644842
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)O)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C23H28N2O3/c1-28-12-11-24-14-17-5-8-21(24)16-25(15-17)23(27)20-4-2-3-19(13-20)18-6-9-22(26)10-7-18/h2-4,6-7,9-10,13,17,21,26H,5,8,11-12,14-16H2,1H3/t17-,21-/m1/s1
• InChIKey: WPKBLRULBZIVDR-DYESRHJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}phenol
• IUPAC Traditional name: 4-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}phenol
• Synonyms: 3'-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}biphenyl-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.871927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31608135
• LogD (pH = 7.4): 2.0884387
• Log P: 2.86071
• Molar Refractivity: 110.9619 cm^3
• Polarizability: 43.896904 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: 1.87
• LOG S: -2.99
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5