1'-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 340202
• Molecular Formular: C20H23FN6O
• Molecular Mass: 382.4346232
• Monoisotopic Mass: 382.19173761
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: Cc1ccc2n(c1)c(F)c(n2)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H23FN6O/c1-13-3-4-15-24-16(18(21)27(15)11-13)19(28)26-9-6-20(7-10-26)17-14(22-12-23-17)5-8-25(20)2/h3-4,11-12H,5-10H2,1-2H3,(H,22,23)
• InChIKey: KXFHERIDULKJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(3-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9767192
• LogD (pH = 7.4): 0.37437648
• Log P: 0.66189605
• Molar Refractivity: 105.4819 cm^3
• Polarizability: 38.724297 Å^3
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -2.41
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 1