7-methyl-3-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 664205
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCCN3C)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H24N4O3/c1-23-10-4-9-21-19(27)20(23)7-11-24(12-8-20)18(26)15-13-17(25)22-16-6-3-2-5-14(15)16/h2-3,5-6,13H,4,7-12H2,1H3,(H,21,27)(H,22,25)
• InChIKey: XDRUYXIUVUJGDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 7-methyl-3-(2-oxo-1H-quinoline-4-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 7-methyl-3-[(2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.248512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4987524
• LogD (pH = 7.4): -0.77071446
• Log P: -0.2332561
• Molar Refractivity: 104.0848 cm^3
• Polarizability: 38.903107 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: -0.16
• LOG S: -3.06
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 1