3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylphenol

• ChemBase ID: 519952
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1cccc(c1C)O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-16-20(8-5-9-21(16)25)22(26)24-14-18-10-11-19(24)15-23(13-18)12-17-6-3-2-4-7-17/h2-9,18-19,25H,10-15H2,1H3/t18-,19+/m0/s1
• InChIKey: YMZPYJMGHDIUCT-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylphenol
• IUPAC Traditional name: 3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylphenol
• Synonyms: 3-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-methylphenol

CALCULATED PROPERTIES

JChem

• Log P: 3.3398793
• Molar Refractivity: 104.436 cm^3
• Polarizability: 39.92957 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.3335285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8025612
• LogD (pH = 7.4): 2.5582263

供应商提供(Chembridge)

• Log P: 2.74
• LOG S: -3.52
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1