1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase ID: 679167
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)CCC)C[C@H](C1)CC2
• Canonical SMILES: CCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C17H23N3O2/c1-2-4-16(21)20-11-13-6-7-15(20)12-19(10-13)17(22)14-5-3-8-18-9-14/h3,5,8-9,13,15H,2,4,6-7,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: AODBWYGHUGHWCH-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• Synonyms: (1S*,5R*)-6-butyryl-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8378315
• LogD (pH = 7.4): 0.8427078
• Log P: 0.8427704
• Molar Refractivity: 84.1435 cm^3
• Polarizability: 32.28064 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.43
• LOG S: -1.76
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3