1-[(2-chlorophenyl)methyl]-4-[(quinolin-8-ylmethyl)amino]pyrrolidin-2-one

• ChemBase ID: 617537
• Molecular Formular: C21H20ClN3O
• Molecular Mass: 365.856
• Monoisotopic Mass: 365.12948996
• SMILES: N1(C(=O)CC(C1)NCc1c2ncccc2ccc1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1Cl)NCc1cccc2c1nccc2
• InChI: InChI=1S/C21H20ClN3O/c22-19-9-2-1-5-17(19)13-25-14-18(11-20(25)26)24-12-16-7-3-6-15-8-4-10-23-21(15)16/h1-10,18,24H,11-14H2
• InChIKey: WFMLHGDEALOQTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-4-[(quinolin-8-ylmethyl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-4-[(quinolin-8-ylmethyl)amino]pyrrolidin-2-one
• Synonyms: 1-(2-chlorobenzyl)-4-[(8-quinolinylmethyl)amino]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35424384
• LogD (pH = 7.4): 1.9685224
• Log P: 3.2614148
• Molar Refractivity: 102.7455 cm^3
• Polarizability: 41.46831 Å^3
• Polar Surface Area: 45.23 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: 3.98
• LOG S: -3.64
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5