2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 651998
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C17H24N4O3/c1-18-14-12(4-3-7-19-14)15(22)21-8-5-17(6-9-21)10-13(16(23)24)20(2)11-17/h3-4,7,13H,5-6,8-11H2,1-2H3,(H,18,19)(H,23,24)
• InChIKey: VHEMWCFAJJPOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-methyl-8-{[2-(methylamino)-3-pyridinyl]carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1678654
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0951772
• LogD (pH = 7.4): -1.8824831
• Log P: -1.8823351
• Molar Refractivity: 92.0457 cm^3
• Polarizability: 34.28373 Å^3
• Polar Surface Area: 85.77 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: 0.59
• LOG S: -4.2
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 3