4-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 365423
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C12(N(CCN(C1)Cc1nc3c(OC)cccc3cc1)C)CCC(=O)NCC2
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C21H28N4O2/c1-24-12-13-25(15-21(24)9-8-19(26)22-11-10-21)14-17-7-6-16-4-3-5-18(27-2)20(16)23-17/h3-7H,8-15H2,1-2H3,(H,22,26)
• InChIKey: HWDPUOUOHUJYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.61885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0057602
• LogD (pH = 7.4): -0.36337212
• Log P: 1.1355788
• Molar Refractivity: 105.2272 cm^3
• Polarizability: 42.536243 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.15
• LOG S: -3.07
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3