1-(naphthalen-1-ylmethyl)-4-[(oxan-4-yl)amino]pyrrolidin-2-one

• ChemBase ID: 320010
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(C(=O)CC(C1)NC1CCOCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC1CCOCC1
• InChI: InChI=1S/C20H24N2O2/c23-20-12-18(21-17-8-10-24-11-9-17)14-22(20)13-16-6-3-5-15-4-1-2-7-19(15)16/h1-7,17-18,21H,8-14H2
• InChIKey: DUJATOQOKVYBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-1-ylmethyl)-4-[(oxan-4-yl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-(naphthalen-1-ylmethyl)-4-(oxan-4-ylamino)pyrrolidin-2-one
• Synonyms: 1-(1-naphthylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4144566
• LogD (pH = 7.4): -0.1795643
• Log P: 1.7259052
• Molar Refractivity: 94.3325 cm^3
• Polarizability: 38.243664 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -2.01
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4