1-(2-phenylethyl)-4-[(pyridin-3-ylmethyl)amino]pyrrolidin-2-one

• ChemBase ID: 854799
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: N1(C(=O)CC(C1)NCc1cnccc1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C18H21N3O/c22-18-11-17(20-13-16-7-4-9-19-12-16)14-21(18)10-8-15-5-2-1-3-6-15/h1-7,9,12,17,20H,8,10-11,13-14H2
• InChIKey: TYAYDGMNOOAIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-4-[(pyridin-3-ylmethyl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-phenylethyl)-4-[(pyridin-3-ylmethyl)amino]pyrrolidin-2-one
• Synonyms: 1-(2-phenylethyl)-4-[(3-pyridinylmethyl)amino]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0197203
• LogD (pH = 7.4): 0.7108139
• Log P: 1.5707042
• Molar Refractivity: 86.6175 cm^3
• Polarizability: 33.927822 Å^3
• Polar Surface Area: 45.23 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: 2.48
• LOG S: -2.05
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6