3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide

• ChemBase ID: 606405
• Molecular Formular: C27H30N2O2S
• Molecular Mass: 446.6043
• Monoisotopic Mass: 446.20279921
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)NC(Cc2sccc2)C)CCC1=O
• Canonical SMILES: CC(Cc1cccs1)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30N2O2S/c1-20(18-24-8-5-17-32-24)28-25(30)13-15-27(16-14-26(31)29-27)19-21-9-11-23(12-10-21)22-6-3-2-4-7-22/h2-12,17,20H,13-16,18-19H2,1H3,(H,28,30)(H,29,31)
• InChIKey: LPUYXFSZSBRGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• Synonyms: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-[1-methyl-2-(2-thienyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.377217
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.827267
• LogD (pH = 7.4): 4.8272676
• Log P: 4.8272676
• Molar Refractivity: 129.3661 cm^3
• Polarizability: 51.481518 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.59
• LOG S: -5.14
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 9