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

• ChemBase ID: 770272
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)CC1CC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1CC1CC1
• InChI: InChI=1S/C22H26N2O2/c1-26-18-12-10-17(11-13-18)19-5-2-3-6-20(19)23-22(25)21-7-4-14-24(21)15-16-8-9-16/h2-3,5-6,10-13,16,21H,4,7-9,14-15H2,1H3,(H,23,25)
• InChIKey: YYQOXWXQSUXALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.797846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2058924
• LogD (pH = 7.4): 2.971732
• Log P: 3.9903398
• Molar Refractivity: 105.1777 cm^3
• Polarizability: 41.674934 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -3.55
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5