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

• ChemBase ID: 665321
• Molecular Formular: C28H30N2O4
• Molecular Mass: 458.5488
• Monoisotopic Mass: 458.22055745
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(OCO3)cc2)CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC2(CC1)C=Cc1c2cccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30N2O4/c31-25-8-11-28(29-25,18-20-5-6-23-24(17-20)34-19-33-23)12-9-26(32)30-15-13-27(14-16-30)10-7-21-3-1-2-4-22(21)27/h1-7,10,17H,8-9,11-16,18-19H2,(H,29,31)
• InChIKey: NAQUKGJODMBYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0260706
• LogD (pH = 7.4): 3.026071
• Log P: 3.0260713
• Molar Refractivity: 129.7231 cm^3
• Polarizability: 50.067028 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -3.65
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5