3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(pyridin-3-yl)propan-2-yl]propanamide

• ChemBase ID: 526939
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NC(Cc2cnccc2)C)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NC(Cc2cccnc2)C)CCC(=O)N1
• InChI: InChI=1S/C27H31N3O3/c1-19(16-20-6-5-15-28-18-20)29-25(31)11-13-27(14-12-26(32)30-27)17-21-9-10-24(33-2)23-8-4-3-7-22(21)23/h3-10,15,18-19H,11-14,16-17H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: OZYKBNVCYTZMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(pyridin-3-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(pyridin-3-yl)propan-2-yl]propanamide
• Synonyms: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-[1-methyl-2-(3-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7907455
• LogD (pH = 7.4): 2.879994
• Log P: 2.881294
• Molar Refractivity: 127.9861 cm^3
• Polarizability: 51.00194 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -3.5
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8