2-{2-[3-(3-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one

• ChemBase ID: 846662
• Molecular Formular: C19H23ClN2O3
• Molecular Mass: 362.85052
• Monoisotopic Mass: 362.13972029
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N1CC(C1)Oc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)OC1CN(C1)C(=O)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C19H23ClN2O3/c20-14-4-3-5-15(8-14)25-16-10-21(11-16)18(24)12-22-13-19(9-17(22)23)6-1-2-7-19/h3-5,8,16H,1-2,6-7,9-13H2
• InChIKey: JWQIMRNDWLLIJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(3-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one
• IUPAC Traditional name: 2-{2-[3-(3-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one
• Synonyms: 2-{2-[3-(3-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.42508
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.067181
• LogD (pH = 7.4): 2.067181
• Log P: 2.067181
• Molar Refractivity: 94.1825 cm^3
• Polarizability: 37.083557 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -4.3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4