8-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 370082
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C20H25N3O2/c1-13-7-14(2)18-15(8-13)9-16(19(25)22-18)11-23-5-3-20(4-6-23)10-17(24)21-12-20/h7-9H,3-6,10-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: OBBUKUORIVSCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 6,8-dimethyl-3-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.859916
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3674214
• LogD (pH = 7.4): 0.3354129
• Log P: 1.6638097
• Molar Refractivity: 100.8846 cm^3
• Polarizability: 37.530178 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.5
• LOG S: -2.1
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2