9-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 649815
• Molecular Formular: C16H18ClN5O2
• Molecular Mass: 347.79942
• Monoisotopic Mass: 347.11490252
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C16H18ClN5O2/c17-11-1-2-13-20-12(10-22(13)9-11)14(23)21-7-3-16(4-8-21)15(24)18-5-6-19-16/h1-2,9-10,19H,3-8H2,(H,18,24)
• InChIKey: CROYTYBODHEAJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.657021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0535843
• LogD (pH = 7.4): -0.56811213
• Log P: -0.35746598
• Molar Refractivity: 90.2717 cm^3
• Polarizability: 34.09495 Å^3
• Polar Surface Area: 78.74 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: -0.68
• LOG S: -2.46
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 1