2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4-methoxyphenol

• ChemBase ID: 756955
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)c2c(ccc(c2)OC)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)O
• InChI: InChI=1S/C22H26N2O3/c1-27-19-9-10-21(25)20(11-19)22(26)24-14-17-7-8-18(24)15-23(13-17)12-16-5-3-2-4-6-16/h2-6,9-11,17-18,25H,7-8,12-15H2,1H3/t17-,18+/m0/s1
• InChIKey: XMRLGZNHUXUUHZ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4-methoxyphenol
• IUPAC Traditional name: 2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4-methoxyphenol
• Synonyms: 2-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.783462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8775818
• LogD (pH = 7.4): 2.6238515
• Log P: 3.0304396
• Molar Refractivity: 105.858 cm^3
• Polarizability: 40.675213 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -3.95
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4