2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-methoxyphenyl)methyl]-N-propylacetamide

• ChemBase ID: 737231
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(CC(=O)N(Cc2ccc(cc2)OC)CCC)[C@H]2C[C@H](C1)CC2
• Canonical SMILES: CCCN(C(=O)CN1C[C@H]2C[C@H]1CC2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O2/c1-3-10-20(12-15-5-8-18(23-2)9-6-15)19(22)14-21-13-16-4-7-17(21)11-16/h5-6,8-9,16-17H,3-4,7,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: KFOZNTIKUNWTNG-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-methoxyphenyl)methyl]-N-propylacetamide
• IUPAC Traditional name: 2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-methoxyphenyl)methyl]-N-propylacetamide
• Synonyms: 2-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-(4-methoxybenzyl)-N-propylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.06649615
• LogD (pH = 7.4): 1.7075583
• Log P: 2.5562677
• Molar Refractivity: 92.5889 cm^3
• Polarizability: 36.220394 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.52
• LOG S: -4.51
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7