4-{[(6-methylpyridin-2-yl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 647372
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: N1(C(=O)CC(C1)NCc1nc(ccc1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: Cc1cccc(n1)CNC1CN(C(=O)C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H23N3O/c1-16-6-4-10-19(24-16)13-23-20-12-22(26)25(15-20)14-18-9-5-8-17-7-2-3-11-21(17)18/h2-11,20,23H,12-15H2,1H3
• InChIKey: VQZVWSKCOVLOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(6-methylpyridin-2-yl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-{[(6-methylpyridin-2-yl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-{[(6-methyl-2-pyridinyl)methyl]amino}-1-(1-naphthylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5456294
• LogD (pH = 7.4): 2.1548543
• Log P: 2.484362
• Molar Refractivity: 102.382 cm^3
• Polarizability: 41.40919 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -3.47
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5