N-(adamantan-1-yl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 453351
• Molecular Formular: C28H34N2O2
• Molecular Mass: 430.58176
• Monoisotopic Mass: 430.26202834
• SMILES: C12(NC(=O)CCC3(NC(=O)CC3)Cc3cc4c(cc3)cccc4)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H34N2O2/c31-25-7-9-27(29-25,15-19-5-6-23-3-1-2-4-24(23)14-19)10-8-26(32)30-28-16-20-11-21(17-28)13-22(12-20)18-28/h1-6,14,20-22H,7-13,15-18H2,(H,29,31)(H,30,32)
• InChIKey: UPQMSDRXQWLYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-(adamantan-1-yl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• Synonyms: N-1-adamantyl-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5652
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9183338
• LogD (pH = 7.4): 3.9183347
• Log P: 3.9183347
• Molar Refractivity: 125.5102 cm^3
• Polarizability: 50.5086 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.48
• LOG S: -5.03
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6