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

• ChemBase ID: 388882
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)c2c(cc(cc2)C)O)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-15-7-10-19(20(25)11-15)22(27)24-13-16-8-9-18(24)14-23(12-16)21(26)17-5-3-2-4-6-17/h2-7,10-11,16,18,25H,8-9,12-14H2,1H3/t16-,18+/m0/s1
• InChIKey: YRBQMNRLHVTSEG-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2744255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6286442
• LogD (pH = 7.4): 3.575346
• Log P: 3.6293688
• Molar Refractivity: 104.7651 cm^3
• Polarizability: 39.391685 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -2.74
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2