1-cyclopropyl-4-[3-(2-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 754727
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: N1(C(=O)CC(C(=O)N2CC(C2)Oc2c(C)cccc2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C18H22N2O3/c1-12-4-2-3-5-16(12)23-15-10-19(11-15)18(22)13-8-17(21)20(9-13)14-6-7-14/h2-5,13-15H,6-11H2,1H3
• InChIKey: GWBVOAUJUJAIEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-4-[3-(2-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-cyclopropyl-4-[3-(2-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-cyclopropyl-4-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1744058
• LogD (pH = 7.4): 1.1744059
• Log P: 1.1744059
• Molar Refractivity: 85.3619 cm^3
• Polarizability: 33.27244 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: 1.06
• LOG S: -2.4
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4