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

• ChemBase ID: 395475
• Molecular Formular: C20H29FN2O
• Molecular Mass: 332.4554632
• Monoisotopic Mass: 332.22639178
• SMILES: N1(C(=O)CCC1CCNCc1ccc(F)cc1)CC1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)CNCCC1CCC(=O)N1CC1CCCCC1
• InChI: InChI=1S/C20H29FN2O/c21-18-8-6-16(7-9-18)14-22-13-12-19-10-11-20(24)23(19)15-17-4-2-1-3-5-17/h6-9,17,19,22H,1-5,10-15H2
• InChIKey: KFQUOHNVHPSDHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20957953
• LogD (pH = 7.4): 1.3132826
• Log P: 3.3808484
• Molar Refractivity: 94.9886 cm^3
• Polarizability: 37.032795 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.13
• LOG S: -3.33
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7