2-acetyl-8-[(2-aminopyridin-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 756411
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c(nccc1)N)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C17H24N4O3/c1-12(22)21-11-17(9-14(21)16(23)24)4-7-20(8-5-17)10-13-3-2-6-19-15(13)18/h2-3,6,14H,4-5,7-11H2,1H3,(H2,18,19)(H,23,24)
• InChIKey: ADCAIJKKYWJEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-[(2-aminopyridin-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-[(2-aminopyridin-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-[(2-amino-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.467742
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0084605
• LogD (pH = 7.4): -2.9867089
• Log P: -2.967163
• Molar Refractivity: 90.4944 cm^3
• Polarizability: 34.489334 Å^3
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -2.44
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 3