5-{3-[3-(3-methylbutanoyl)piperidin-1-yl]-3-oxopropyl}-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 346635
• Molecular Formular: C28H36N2O3
• Molecular Mass: 448.59704
• Monoisotopic Mass: 448.27259302
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C28H36N2O3/c1-20(2)17-25(31)23-10-6-16-30(19-23)27(33)13-15-28(14-12-26(32)29-28)18-22-9-5-8-21-7-3-4-11-24(21)22/h3-5,7-9,11,20,23H,6,10,12-19H2,1-2H3,(H,29,32)
• InChIKey: QQASOJIBOUOODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[3-(3-methylbutanoyl)piperidin-1-yl]-3-oxopropyl}-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[3-(3-methylbutanoyl)piperidin-1-yl]-3-oxopropyl}-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• Synonyms: 5-{3-[3-(3-methylbutanoyl)-1-piperidinyl]-3-oxopropyl}-5-(1-naphthylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.427161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.041371
• LogD (pH = 7.4): 4.0413713
• Log P: 4.0413713
• Molar Refractivity: 130.3456 cm^3
• Polarizability: 52.025707 Å^3
• Polar Surface Area: 66.48 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: 4.2
• LOG S: -3.99
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7