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

• ChemBase ID: 314538
• Molecular Formular: C20H24ClN3O
• Molecular Mass: 357.87706
• Monoisotopic Mass: 357.16079008
• SMILES: N1(C(=O)CCC1CCNCc1cnccc1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(CCNCc2cccnc2)CCC1=O
• InChI: InChI=1S/C20H24ClN3O/c21-18-5-1-3-16(13-18)9-12-24-19(6-7-20(24)25)8-11-23-15-17-4-2-10-22-14-17/h1-5,10,13-14,19,23H,6-9,11-12,15H2
• InChIKey: RGVDTNSRQYAKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6051804
• LogD (pH = 7.4): 0.67588145
• Log P: 2.5233698
• Molar Refractivity: 101.0427 cm^3
• Polarizability: 39.460068 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -3.15
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8