4,6-dimethyl-3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 738463
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C21H22N2O2/c1-14-13-15(2)22-19(24)18(14)20(25)23-11-9-21(10-12-23)8-7-16-5-3-4-6-17(16)21/h3-8,13H,9-12H2,1-2H3,(H,22,24)
• InChIKey: ALWNWOVUKMGEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4,6-dimethyl-3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1H-pyridin-2-one
• Synonyms: 4,6-dimethyl-3-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.031657
• LogD (pH = 7.4): 2.0315692
• Log P: 2.0316586
• Molar Refractivity: 101.4526 cm^3
• Polarizability: 37.530376 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.06
• LOG S: -3.4
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 1