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

• ChemBase ID: 339881
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)c2c(nccc2)OCC)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H27N3O3/c1-2-26-18-17(7-4-10-21-18)20(25)23-12-14-8-9-16(23)13-22(11-14)19(24)15-5-3-6-15/h4,7,10,14-16H,2-3,5-6,8-9,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: NLWDTIYJEAIQMY-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-cyclobutanecarbonyl-6-(2-ethoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-cyclobutanecarbonyl-6-(2-ethoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(2-ethoxy-3-pyridinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7155647
• LogD (pH = 7.4): 1.7156242
• Log P: 1.715625
• Molar Refractivity: 98.4411 cm^3
• Polarizability: 37.772034 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.79
• LOG S: -3.33
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4