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

• ChemBase ID: 541105
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(=O)CCC1CCNCc1cc(OC)ccc1)C(C)C
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1C(C)C
• InChI: InChI=1S/C17H26N2O2/c1-13(2)19-15(7-8-17(19)20)9-10-18-12-14-5-4-6-16(11-14)21-3/h4-6,11,13,15,18H,7-10,12H2,1-3H3
• InChIKey: PGIMBNJBLAGBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4372277
• LogD (pH = 7.4): -0.36326727
• Log P: 1.739575
• Molar Refractivity: 84.6578 cm^3
• Polarizability: 33.265488 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -1.6
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5