1-cyclopentanecarbonyl-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 314289
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: N1(C(=O)C2CCCC2)C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1C(=O)C1CCCC1
• InChI: InChI=1S/C24H28N2O3/c1-29-19-14-12-17(13-15-19)20-9-4-5-10-21(20)25-23(27)22-11-6-16-26(22)24(28)18-7-2-3-8-18/h4-5,9-10,12-15,18,22H,2-3,6-8,11,16H2,1H3,(H,25,27)
• InChIKey: YGENDKSOSKHYJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclopentanecarbonyl-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(cyclopentylcarbonyl)-N-(4'-methoxy-2-biphenylyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.782648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.10559
• LogD (pH = 7.4): 4.105589
• Log P: 4.1055903
• Molar Refractivity: 114.1081 cm^3
• Polarizability: 45.00536 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -5.15
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4