3-{2,7-diazaspiro[4.5]decan-2-ylmethyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 365917
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CC2(CC1)CNCCC2
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCC2(C1)CCCNC2
• InChI: InChI=1S/C20H27N3O/c1-14-8-15(2)18-16(9-14)10-17(19(24)22-18)11-23-7-5-20(13-23)4-3-6-21-12-20/h8-10,21H,3-7,11-13H2,1-2H3,(H,22,24)
• InChIKey: PKLUVFXBAIEZPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,7-diazaspiro[4.5]decan-2-ylmethyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{2,7-diazaspiro[4.5]decan-2-ylmethyl}-6,8-dimethyl-1H-quinolin-2-one
• Synonyms: 3-(2,7-diazaspiro[4.5]dec-2-ylmethyl)-6,8-dimethylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8163526
• LogD (pH = 7.4): -0.6514578
• Log P: 2.6122453
• Molar Refractivity: 100.7071 cm^3
• Polarizability: 37.86314 Å^3
• Polar Surface Area: 44.37 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: 3.18
• LOG S: -4.29
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2