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

• ChemBase ID: 360030
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C(=O)CC(C1)NC1CCOCC1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC1CCOCC1
• InChI: InChI=1S/C17H24N2O2/c20-17-12-16(18-15-7-10-21-11-8-15)13-19(17)9-6-14-4-2-1-3-5-14/h1-5,15-16,18H,6-13H2
• InChIKey: IRCFSYWKZQXVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1153893
• LogD (pH = 7.4): -0.88090986
• Log P: 1.0250896
• Molar Refractivity: 82.6373 cm^3
• Polarizability: 32.553738 Å^3
• Polar Surface Area: 41.57 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: 1.8
• LOG S: -1.37
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5