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

• ChemBase ID: 373917
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N2O4/c1-26-18-8-6-15(9-17(18)23)20(25)22-11-13-5-7-16(22)12-21(10-13)19(24)14-3-2-4-14/h6,8-9,13-14,16,23H,2-5,7,10-12H2,1H3/t13-,16+/m0/s1
• InChIKey: YDQCCSZTJFNQHY-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methoxyphenol
• IUPAC Traditional name: 5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methoxyphenol
• Synonyms: 5-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-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): 1.6783913
• LogD (pH = 7.4): 1.672646
• Log P: 1.6784666
• Molar Refractivity: 97.5168 cm^3
• Polarizability: 37.434868 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: 1.43
• LOG S: -3.04
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3