1-methyl-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 465270
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H28N4O2/c1-23-11-12-25(15-21(23)8-7-19(26)22-10-9-21)14-17-13-16-5-3-4-6-18(16)24(2)20(17)27/h3-6,13H,7-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: KCOJDUWFFSIRIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8615026
• LogD (pH = 7.4): -1.3591751
• Log P: 0.42421514
• Molar Refractivity: 107.0179 cm^3
• Polarizability: 41.052616 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -2.29
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 2