5-(furan-2-ylmethyl)-5-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)pyrrolidin-2-one

• ChemBase ID: 357913
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)C(=O)CCC1(NC(=O)CC1)Cc1occc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CC2(CC1CC(C2)(C)C)C)Cc1ccco1
• InChI: InChI=1S/C22H32N2O3/c1-20(2)11-16-12-21(3,14-20)15-24(16)19(26)7-9-22(8-6-18(25)23-22)13-17-5-4-10-27-17/h4-5,10,16H,6-9,11-15H2,1-3H3,(H,23,25)
• InChIKey: PYCBZOKROJMJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-ylmethyl)-5-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-(furan-2-ylmethyl)-5-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)pyrrolidin-2-one
• Synonyms: 5-(2-furylmethyl)-5-[3-oxo-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)propyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157351
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1038795
• LogD (pH = 7.4): 2.1038816
• Log P: 2.1038816
• Molar Refractivity: 103.4162 cm^3
• Polarizability: 40.57701 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -2.74
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5