3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

• ChemBase ID: 454802
• Molecular Formular: C28H30N2O2
• Molecular Mass: 426.55
• Monoisotopic Mass: 426.23072821
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NC2c3c(CCC2)cccc3)CCC1=O
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H30N2O2/c31-26(29-25-11-5-9-22-7-3-4-10-24(22)25)14-16-28(17-15-27(32)30-28)19-20-12-13-21-6-1-2-8-23(21)18-20/h1-4,6-8,10,12-13,18,25H,5,9,11,14-17,19H2,(H,29,31)(H,30,32)
• InChIKey: XLLDMVPXGBNFNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC Traditional name: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• Synonyms: 3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508934
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.540194
• LogD (pH = 7.4): 4.540194
• Log P: 4.5401945
• Molar Refractivity: 126.6878 cm^3
• Polarizability: 50.45334 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: 4.76
• LOG S: -4.8
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6