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

• ChemBase ID: 566898
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC2(c3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C21H24N2O2/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/h3-6,13H,7-12H2,1-2H3,(H,22,24)
• InChIKey: LNLLDDQKBAXQAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3108785
• LogD (pH = 7.4): 2.310791
• Log P: 2.3108802
• Molar Refractivity: 100.336 cm^3
• Polarizability: 37.620045 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: 2.93
• LOG S: -4.15
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 1