N-(2,3-dihydro-1H-inden-2-yl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 421993
• Molecular Formular: C27H28N2O2
• Molecular Mass: 412.52342
• Monoisotopic Mass: 412.21507815
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NC2Cc3c(C2)cccc3)CCC1=O
• Canonical SMILES: O=C(NC1Cc2c(C1)cccc2)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H28N2O2/c30-25(28-24-16-22-7-3-4-8-23(22)17-24)11-13-27(14-12-26(31)29-27)18-19-9-10-20-5-1-2-6-21(20)15-19/h1-10,15,24H,11-14,16-18H2,(H,28,30)(H,29,31)
• InChIKey: KRDJQBNNCMNFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.438948
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.939718
• LogD (pH = 7.4): 3.939718
• Log P: 3.9397182
• Molar Refractivity: 122.2408 cm^3
• Polarizability: 48.687477 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: 3.81
• LOG S: -4.72
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6