N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(oxan-2-ylmethyl)propanamide

• ChemBase ID: 321331
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)N(CC2OCCCC2)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(CC1CCCCO1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H32N2O3/c1-27(18-22-8-4-5-15-30-22)24(29)12-14-25(13-11-23(28)26-25)17-19-9-10-20-6-2-3-7-21(20)16-19/h2-3,6-7,9-10,16,22H,4-5,8,11-15,17-18H2,1H3,(H,26,28)
• InChIKey: GFWDCEIWIMWELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(oxan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(oxan-2-ylmethyl)propanamide
• Synonyms: N-methyl-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9137616
• LogD (pH = 7.4): 2.913762
• Log P: 2.913762
• Molar Refractivity: 117.6458 cm^3
• Polarizability: 47.1146 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -3.6
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7