1-cyclopropanecarbonyl-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 352793
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)C2CC2)C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1C(=O)C1CC1
• InChI: InChI=1S/C22H24N2O3/c1-27-19-5-2-4-17(14-19)15-9-11-18(12-10-15)23-21(25)20-6-3-13-24(20)22(26)16-7-8-16/h2,4-5,9-12,14,16,20H,3,6-8,13H2,1H3,(H,23,25)
• InChIKey: NDEWEXBOXCGXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclopropanecarbonyl-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(cyclopropylcarbonyl)-N-(3'-methoxy-4-biphenylyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.292282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.216453
• LogD (pH = 7.4): 3.2164526
• Log P: 3.216453
• Molar Refractivity: 104.9061 cm^3
• Polarizability: 41.315926 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: 3.09
• LOG S: -4.79
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4