1-[(2,3-difluorophenyl)methyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 317884
• Molecular Formular: C21H24F2N2O2
• Molecular Mass: 374.4242664
• Monoisotopic Mass: 374.18058446
• SMILES: N1(Cc2c(c(F)ccc2)F)C(=O)CCC1CCNCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N2O2/c1-27-18-6-2-4-15(12-18)13-24-11-10-17-8-9-20(26)25(17)14-16-5-3-7-19(22)21(16)23/h2-7,12,17,24H,8-11,13-14H2,1H3
• InChIKey: CMBAAYDRXFYFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluorophenyl)methyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-[(2,3-difluorophenyl)methyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2,3-difluorobenzyl)-5-{2-[(3-methoxybenzyl)amino]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20073348
• LogD (pH = 7.4): 0.8732275
• Log P: 2.976069
• Molar Refractivity: 100.5358 cm^3
• Polarizability: 38.503914 Å^3
• Polar Surface Area: 41.57 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: 3.21
• LOG S: -3.17
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7