N-(3-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethoxy}phenyl)propanamide

• ChemBase ID: 367045
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: N1(C(=O)COc2cc(NC(=O)CC)ccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H22N2O3/c1-2-16(20)18-13-4-3-5-15(9-13)22-11-17(21)19-10-12-6-7-14(19)8-12/h3-5,9,12,14H,2,6-8,10-11H2,1H3,(H,18,20)/t12-,14-/m0/s1
• InChIKey: RDFBUFWEOVGSKI-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethoxy}phenyl)propanamide
• IUPAC Traditional name: N-(3-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethoxy}phenyl)propanamide
• Synonyms: N-(3-{2-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.79127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6737868
• LogD (pH = 7.4): 1.6737865
• Log P: 1.6737868
• Molar Refractivity: 84.2635 cm^3
• Polarizability: 32.218964 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -2.79
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5