1-(2-{2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 385028
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1CC2(CC1)CNCCC2
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C20H25N3O2/c1-15-11-18(24)23(17-6-3-2-5-16(15)17)12-19(25)22-10-8-20(14-22)7-4-9-21-13-20/h2-3,5-6,11,21H,4,7-10,12-14H2,1H3
• InChIKey: RVWZYYJLZWMBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-(2-{2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-4-methylquinolin-2-one
• Synonyms: 1-[2-(2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]-4-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.26633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.180634
• LogD (pH = 7.4): -1.5658406
• Log P: 1.0437303
• Molar Refractivity: 97.8642 cm^3
• Polarizability: 37.682903 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.66
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 2