2-methyl-8-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 727911
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C19H26N4O2/c1-14-20-15(16-5-3-4-8-23(14)16)12-22-9-6-19(7-10-22)11-17(18(24)25)21(2)13-19/h3-5,8,17H,6-7,9-13H2,1-2H3,(H,24,25)
• InChIKey: WAMCICJXQMHDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-8-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-methyl-8-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6436037
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.1028605
• LogD (pH = 7.4): -2.922462
• Log P: -2.1538007
• Molar Refractivity: 97.5634 cm^3
• Polarizability: 38.07962 Å^3
• Polar Surface Area: 61.08 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: 0.74
• LOG S: -4.4
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 3