1-[4-(propan-2-yl)phenyl]-4-[3-(pyridin-2-yl)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 315021
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)C2CN(C(=O)C2)c2ccc(cc2)C(C)C)CC(C1)c1ncccc1
• Canonical SMILES: O=C1CC(CN1c1ccc(cc1)C(C)C)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-15(2)16-6-8-19(9-7-16)25-14-17(11-21(25)26)22(27)24-12-18(13-24)20-5-3-4-10-23-20/h3-10,15,17-18H,11-14H2,1-2H3
• InChIKey: YLWIZLAAKPTHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)phenyl]-4-[3-(pyridin-2-yl)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-isopropylphenyl)-4-[3-(pyridin-2-yl)azetidine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-(4-isopropylphenyl)-4-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.266989
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.139199
• LogD (pH = 7.4): 2.171741
• Log P: 2.1721733
• Molar Refractivity: 103.5453 cm^3
• Polarizability: 40.146416 Å^3
• Polar Surface Area: 53.51 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: 2.12
• LOG S: -2.36
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4