2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[3-(3-ethylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase ID: 862615
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: N1(C(=O)CN2[C@@H]3C[C@H](C2)CC3)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H26N2O2/c1-2-14-4-3-5-17(9-14)23-18-11-21(12-18)19(22)13-20-10-15-6-7-16(20)8-15/h3-5,9,15-16,18H,2,6-8,10-13H2,1H3/t15-,16+/m1/s1
• InChIKey: LOGZNKNPGQKTMG-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[3-(3-ethylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[3-(3-ethylphenoxy)azetidin-1-yl]ethanone
• Synonyms: (1S*,4R*)-2-{2-[3-(3-ethylphenoxy)-1-azetidinyl]-2-oxoethyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0026623423
• LogD (pH = 7.4): 1.776229
• Log P: 2.6004171
• Molar Refractivity: 90.1361 cm^3
• Polarizability: 35.415653 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -4.15
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5