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

• ChemBase ID: 747869
• Molecular Formular: C27H31N3O
• Molecular Mass: 413.55454
• Monoisotopic Mass: 413.24671263
• SMILES: N1(C(=O)CCC1CCNCc1ncccc1)CCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CCC(N1CCC(c1ccccc1)c1ccccc1)CCNCc1ccccn1
• InChI: InChI=1S/C27H31N3O/c31-27-15-14-25(16-19-28-21-24-13-7-8-18-29-24)30(27)20-17-26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-13,18,25-26,28H,14-17,19-21H2
• InChIKey: RNYRRVIUFNUZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0724516
• LogD (pH = 7.4): 2.750236
• Log P: 3.8661888
• Molar Refractivity: 124.9603 cm^3
• Polarizability: 49.088375 Å^3
• Polar Surface Area: 45.23 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: 4.03
• LOG S: -3.75
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 10