3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide

• ChemBase ID: 326512
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: N1(C(=O)CC(=O)Nc2cc(ccc2OC)OC)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1NC(=O)CC(=O)N1C[C@@H]2C[C@@H]1CC2)OC
• InChI: InChI=1S/C17H22N2O4/c1-22-13-5-6-15(23-2)14(8-13)18-16(20)9-17(21)19-10-11-3-4-12(19)7-11/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,18,20)/t11-,12-/m0/s1
• InChIKey: PHUYANAILWMPMI-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
• Synonyms: 3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.942781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2298247
• LogD (pH = 7.4): 1.2298129
• Log P: 1.2298248
• Molar Refractivity: 86.3593 cm^3
• Polarizability: 32.919937 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -2.22
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5