N-(2H-1,3-benzodioxol-5-ylmethyl)-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase ID: 466445
• Molecular Formular: C28H28N2O4
• Molecular Mass: 456.53292
• Monoisotopic Mass: 456.20490739
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)NCc2cc3c(OCO3)cc2)CCC1=O
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H28N2O4/c31-26(29-18-21-8-11-24-25(16-21)34-19-33-24)12-14-28(15-13-27(32)30-28)17-20-6-9-23(10-7-20)22-4-2-1-3-5-22/h1-11,16H,12-15,17-19H2,(H,29,31)(H,30,32)
• InChIKey: YCPZOJVFQAPFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8323834
• LogD (pH = 7.4): 3.8323834
• Log P: 3.8323834
• Molar Refractivity: 128.9589 cm^3
• Polarizability: 51.59545 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.06
• LOG S: -3.96
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8