5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-2-one

• ChemBase ID: 823027
• Molecular Formular: C18H28N2O2S
• Molecular Mass: 336.49212
• Monoisotopic Mass: 336.18714915
• SMILES: N1(C(=O)CCC1CCNCc1ccc(cc1)OC)CCCSC
• Canonical SMILES: CSCCCN1C(CCNCc2ccc(cc2)OC)CCC1=O
• InChI: InChI=1S/C18H28N2O2S/c1-22-17-7-4-15(5-8-17)14-19-11-10-16-6-9-18(21)20(16)12-3-13-23-2/h4-5,7-8,16,19H,3,6,9-14H2,1-2H3
• InChIKey: OAPMDDJTLFGFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-2-one
• Synonyms: 5-{2-[(4-methoxybenzyl)amino]ethyl}-1-[3-(methylthio)propyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2109787
• LogD (pH = 7.4): -0.18872738
• Log P: 1.9744283
• Molar Refractivity: 97.3277 cm^3
• Polarizability: 38.16689 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -2.47
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8