1-methyl-9-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 485089
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-22-11-8-20-18(26)19(22)6-9-23(10-7-19)17(25)15-12-16(24)13-4-2-3-5-14(13)21-15/h2-5,12H,6-11H2,1H3,(H,20,26)(H,21,24)
• InChIKey: VIWRGJZBBPQCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 1-methyl-9-(4-oxo-1H-quinoline-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 1-methyl-9-[(4-oxo-1,4-dihydroquinolin-2-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.292807
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49058336
• LogD (pH = 7.4): 0.12570646
• Log P: 0.19611107
• Molar Refractivity: 100.265 cm^3
• Polarizability: 36.993515 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -2.37
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 1