1-[2-(4-methoxyphenyl)ethyl]-4-({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amino)pyrrolidin-2-one

• ChemBase ID: 481869
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: N1(C(=O)CC(C1)NCc1n(ccc1)c1cnccc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NCc1cccn1c1cccnc1
• InChI: InChI=1S/C23H26N4O2/c1-29-22-8-6-18(7-9-22)10-13-26-17-19(14-23(26)28)25-16-21-5-3-12-27(21)20-4-2-11-24-15-20/h2-9,11-12,15,19,25H,10,13-14,16-17H2,1H3
• InChIKey: UJJSTXLHPYZQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-4-({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amino)pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-4-({[1-(pyridin-3-yl)pyrrol-2-yl]methyl}amino)pyrrolidin-2-one
• Synonyms: 1-[2-(4-methoxyphenyl)ethyl]-4-({[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}amino)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50195
• LogD (pH = 7.4): 1.4164361
• Log P: 2.2945528
• Molar Refractivity: 122.7106 cm^3
• Polarizability: 44.428986 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.64
• LOG S: -2.96
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7