1-(cyclohexylmethyl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 337516
• Molecular Formular: C21H31FN2O2
• Molecular Mass: 362.4814432
• Monoisotopic Mass: 362.23695646
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)CC1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1CC1CCCCC1
• InChI: InChI=1S/C21H31FN2O2/c22-18-6-9-20(10-7-18)26-15-14-23-13-12-19-8-11-21(25)24(19)16-17-4-2-1-3-5-17/h6-7,9-10,17,19,23H,1-5,8,11-16H2
• InChIKey: RKWBDEYLMOURQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12721063
• LogD (pH = 7.4): 1.2207364
• Log P: 3.300425
• Molar Refractivity: 100.9282 cm^3
• Polarizability: 39.55994 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.39
• LOG S: -3.33
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9