N-cyclohexyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(prop-2-yn-1-yl)propanamide

• ChemBase ID: 443621
• Molecular Formular: C27H32N2O2
• Molecular Mass: 416.55518
• Monoisotopic Mass: 416.24637827
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)N(C2CCCCC2)CC#C)CCC1=O
• Canonical SMILES: C#CCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)C1CCCCC1
• InChI: InChI=1S/C27H32N2O2/c1-2-18-29(24-10-4-3-5-11-24)26(31)15-17-27(16-14-25(30)28-27)20-21-12-13-22-8-6-7-9-23(22)19-21/h1,6-9,12-13,19,24H,3-5,10-11,14-18,20H2,(H,28,30)
• InChIKey: BWVASXRKBRVNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(prop-2-yn-1-yl)propanamide
• IUPAC Traditional name: N-cyclohexyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(prop-2-yn-1-yl)propanamide
• Synonyms: N-cyclohexyl-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-2-propyn-1-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.57826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.077957
• LogD (pH = 7.4): 4.077958
• Log P: 4.077958
• Molar Refractivity: 123.3845 cm^3
• Polarizability: 49.033005 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.8
• LOG S: -4.0
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8