N-(3,3-diphenylpropyl)-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 476150
• Molecular Formular: C30H34N2O3
• Molecular Mass: 470.60256
• Monoisotopic Mass: 470.25694296
• SMILES: N1C(Cc2cc(OC)ccc2)(CCC(=O)NCCC(c2ccccc2)c2ccccc2)CCC1=O
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)NCCC(c2ccccc2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C30H34N2O3/c1-35-26-14-8-9-23(21-26)22-30(19-16-29(34)32-30)18-15-28(33)31-20-17-27(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-14,21,27H,15-20,22H2,1H3,(H,31,33)(H,32,34)
• InChIKey: HPPVQODNSNIABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,3-diphenylpropyl)-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-(3,3-diphenylpropyl)-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-(3,3-diphenylpropyl)-3-[2-(3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.558306
• LogD (pH = 7.4): 4.558306
• Log P: 4.558306
• Molar Refractivity: 138.5186 cm^3
• Polarizability: 53.992657 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.48
• LOG S: -4.95
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 10