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

• ChemBase ID: 558287
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(C(=O)CC(C1)NCc1ccc(C#CCCO)cc1)C1CCCCCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CNC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C22H30N2O2/c25-14-6-5-7-18-10-12-19(13-11-18)16-23-20-15-22(26)24(17-20)21-8-3-1-2-4-9-21/h10-13,20-21,23,25H,1-4,6,8-9,14-17H2
• InChIKey: CZDJNHGWJNPEPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1784115
• LogD (pH = 7.4): 1.8365287
• Log P: 3.014237
• Molar Refractivity: 102.2248 cm^3
• Polarizability: 40.582973 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.55
• LOG S: -3.84
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7