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

• ChemBase ID: 758824
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-28-20-10-8-17(11-19(20)25)22(27)24-13-15-7-9-18(24)14-23(12-15)21(26)16-5-3-2-4-6-16/h2-6,8,10-11,15,18,25H,7,9,12-14H2,1H3/t15-,18+/m0/s1
• InChIKey: VKHXJLIMQSGHGE-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.266681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.308202
• LogD (pH = 7.4): 2.3024557
• Log P: 2.3082762
• Molar Refractivity: 106.1871 cm^3
• Polarizability: 40.156277 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -3.01
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3