N-cyclohexyl-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(prop-2-yn-1-yl)propanamide

• ChemBase ID: 326050
• Molecular Formular: C28H34N2O3
• Molecular Mass: 446.58116
• Monoisotopic Mass: 446.25694296
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)N(C2CCCCC2)CC#C)CCC1=O
• Canonical SMILES: C#CCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC)C1CCCCC1
• InChI: InChI=1S/C28H34N2O3/c1-3-19-30(22-9-5-4-6-10-22)27(32)16-18-28(17-15-26(31)29-28)20-21-13-14-25(33-2)24-12-8-7-11-23(21)24/h1,7-8,11-14,22H,4-6,9-10,15-20H2,2H3,(H,29,31)
• InChIKey: DMLVCMZIXOMZPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(prop-2-yn-1-yl)propanamide
• IUPAC Traditional name: N-cyclohexyl-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(prop-2-yn-1-yl)propanamide
• Synonyms: N-cyclohexyl-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-2-propyn-1-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.920286
• LogD (pH = 7.4): 3.9202867
• Log P: 3.9202867
• Molar Refractivity: 129.8477 cm^3
• Polarizability: 51.533226 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.72
• LOG S: -3.53
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8