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

• ChemBase ID: 381573
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N1(C(=O)CCC1CCNCc1cc(OC)ccc1)CC1CCCCC1
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1CC1CCCCC1
• InChI: InChI=1S/C21H32N2O2/c1-25-20-9-5-8-18(14-20)15-22-13-12-19-10-11-21(24)23(19)16-17-6-3-2-4-7-17/h5,8-9,14,17,19,22H,2-4,6-7,10-13,15-16H2,1H3
• InChIKey: BCGXVFVQGRBTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.096328646
• LogD (pH = 7.4): 0.97762537
• Log P: 3.0804753
• Molar Refractivity: 101.2354 cm^3
• Polarizability: 39.90778 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -2.84
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7