N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase ID: 337962
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: N1C(Cc2sccc2)(CCC(=O)NC(CCn2cncc2)c2ccccc2)CCC1=O
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1cncc1)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C24H28N4O2S/c29-22(8-11-24(12-9-23(30)27-24)17-20-7-4-16-31-20)26-21(19-5-2-1-3-6-19)10-14-28-15-13-25-18-28/h1-7,13,15-16,18,21H,8-12,14,17H2,(H,26,29)(H,27,30)
• InChIKey: VWTYABMSCRKZEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)-1-phenylpropyl]-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• Synonyms: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.141769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9686421
• LogD (pH = 7.4): 2.4328163
• Log P: 2.5014598
• Molar Refractivity: 121.5322 cm^3
• Polarizability: 46.927303 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -4.0
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 10