1-cycloheptyl-4-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)pyrrolidin-2-one

• ChemBase ID: 552051
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)CC(C1)NCc1ccc(cc1)OCCO)C1CCCCCC1
• Canonical SMILES: OCCOc1ccc(cc1)CNC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C20H30N2O3/c23-11-12-25-19-9-7-16(8-10-19)14-21-17-13-20(24)22(15-17)18-5-3-1-2-4-6-18/h7-10,17-18,21,23H,1-6,11-15H2
• InChIKey: PTBFYFHSZBYGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-4-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)pyrrolidin-2-one
• IUPAC Traditional name: 1-cycloheptyl-4-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)pyrrolidin-2-one
• Synonyms: 1-cycloheptyl-4-{[4-(2-hydroxyethoxy)benzyl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6491928
• LogD (pH = 7.4): 1.0166814
• Log P: 2.1713083
• Molar Refractivity: 97.7775 cm^3
• Polarizability: 38.67862 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.25
• LOG S: -2.92
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7