5-[(4-methoxyphenyl)methyl]-5-(3-oxo-3-{spiro[indene-1,4'-piperidine]-1'-yl}propyl)pyrrolidin-2-one

• ChemBase ID: 701797
• Molecular Formular: C28H32N2O3
• Molecular Mass: 444.56528
• Monoisotopic Mass: 444.24129289
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)OC)CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)N2CCC3(CC2)C=Cc2c3cccc2)CCC(=O)N1
• InChI: InChI=1S/C28H32N2O3/c1-33-23-8-6-21(7-9-23)20-28(14-11-25(31)29-28)15-12-26(32)30-18-16-27(17-19-30)13-10-22-4-2-3-5-24(22)27/h2-10,13H,11-12,14-20H2,1H3,(H,29,31)
• InChIKey: MPQZKQRLXDNYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methoxyphenyl)methyl]-5-(3-oxo-3-{spiro[indene-1,4'-piperidine]-1'-yl}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-[(4-methoxyphenyl)methyl]-5-(3-oxo-3-{spiro[indene-1,4'-piperidine]-1'-yl}propyl)pyrrolidin-2-one
• Synonyms: 5-(4-methoxybenzyl)-5-[3-oxo-3-(1'H-spiro[indene-1,4'-piperidin]-1'-yl)propyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.172447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.245166
• LogD (pH = 7.4): 3.2451663
• Log P: 3.2451665
• Molar Refractivity: 130.4194 cm^3
• Polarizability: 50.125286 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.01
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5