4-[(oxan-4-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase ID: 859639
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C1(=O)N(CC(C1)NC1CCOCC1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC1CCOCC1
• InChI: InChI=1S/C18H26N2O2/c21-18-13-17(19-16-8-11-22-12-9-16)14-20(18)10-4-7-15-5-2-1-3-6-15/h1-3,5-6,16-17,19H,4,7-14H2
• InChIKey: BJCDQAUSBQWYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(oxan-4-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(oxan-4-ylamino)-1-(3-phenylpropyl)pyrrolidin-2-one
• Synonyms: 1-(3-phenylpropyl)-4-(tetrahydro-2H-pyran-4-ylamino)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6708226
• LogD (pH = 7.4): -0.43634966
• Log P: 1.4696583
• Molar Refractivity: 87.2383 cm^3
• Polarizability: 34.396687 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -1.71
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6