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

• ChemBase ID: 639184
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(C(=O)CCC1CCNCc1cnccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(CCNCc2cccnc2)CCC1=O
• InChI: InChI=1S/C20H25N3O2/c1-25-19-6-2-4-16(12-19)15-23-18(7-8-20(23)24)9-11-22-14-17-5-3-10-21-13-17/h2-6,10,12-13,18,22H,7-9,11,14-15H2,1H3
• InChIKey: NBSBPMGCUQLNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -1.88

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6555554
• LogD (pH = 7.4): -0.3744871
• Log P: 1.4729927
• Molar Refractivity: 97.9461 cm^3
• Polarizability: 38.275227 Å^3
• Polar Surface Area: 54.46 Å^2