1-[2-(3-methoxyphenyl)ethyl]-5-{2-[(pyridin-2-ylmethyl)amino]ethyl}pyrrolidin-2-one

• ChemBase ID: 555503
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)CCC1CCNCc1ncccc1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(CCNCc2ccccn2)CCC1=O
• InChI: InChI=1S/C21H27N3O2/c1-26-20-7-4-5-17(15-20)11-14-24-19(8-9-21(24)25)10-13-22-16-18-6-2-3-12-23-18/h2-7,12,15,19,22H,8-11,13-14,16H2,1H3
• InChIKey: YZEUHQXHGWIZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxyphenyl)ethyl]-5-{2-[(pyridin-2-ylmethyl)amino]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(3-methoxyphenyl)ethyl]-5-{2-[(pyridin-2-ylmethyl)amino]ethyl}pyrrolidin-2-one
• Synonyms: 1-[2-(3-methoxyphenyl)ethyl]-5-{2-[(2-pyridinylmethyl)amino]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95061135
• LogD (pH = 7.4): 0.7271731
• Log P: 1.8431258
• Molar Refractivity: 102.1789 cm^3
• Polarizability: 40.121513 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -2.49
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8