3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]propanamide

• ChemBase ID: 461460
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: N1C(Cc2cc3c(OCO3)cc2)(CCC(=O)NC(CCn2cncc2)c2ccccc2)CCC1=O
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1ccnc1)CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H30N4O4/c32-25(29-22(21-4-2-1-3-5-21)10-14-31-15-13-28-18-31)8-11-27(12-9-26(33)30-27)17-20-6-7-23-24(16-20)35-19-34-23/h1-7,13,15-16,18,22H,8-12,14,17,19H2,(H,29,32)(H,30,33)
• InChIKey: ZTKYEMVZAOMSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912819
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6789942
• LogD (pH = 7.4): 2.1431682
• Log P: 2.2118118
• Molar Refractivity: 130.2988 cm^3
• Polarizability: 50.743584 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.28
• LOG S: -3.62
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10