1-[(2-methoxyphenyl)methyl]-4-[3-(pyridin-4-yl)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 620689
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2c(OC)cccc2)CC(C1)c1ccncc1
• Canonical SMILES: COc1ccccc1CN1CC(CC1=O)C(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C21H23N3O3/c1-27-19-5-3-2-4-16(19)11-23-12-17(10-20(23)25)21(26)24-13-18(14-24)15-6-8-22-9-7-15/h2-9,17-18H,10-14H2,1H3
• InChIKey: DHDGXNWHDHGXOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.39949042
• LogD (pH = 7.4): 0.5121183
• Log P: 0.51382
• Molar Refractivity: 101.1828 cm^3
• Polarizability: 39.075115 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.61
• LOG S: -1.08
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5