1-methyl-4-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 661419
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n12c(nc(c1)CN1CC3(N(CC1)C)CCC(=O)NCC3)ccc(c2)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C19H27N5O/c1-15-3-4-17-21-16(13-24(17)11-15)12-23-10-9-22(2)19(14-23)6-5-18(25)20-8-7-19/h3-4,11,13H,5-10,12,14H2,1-2H3,(H,20,25)
• InChIKey: VKTKHAHKAZMKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.526801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2437606
• LogD (pH = 7.4): -1.1065671
• Log P: 0.43532032
• Molar Refractivity: 99.7623 cm^3
• Polarizability: 38.106213 Å^3
• Polar Surface Area: 52.88 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: -0.18
• LOG S: -2.85
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 2