8-[2-(methylamino)pyridine-3-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 560821
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)c1c(nccc1)NC)CC2
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C16H20N4O4/c1-17-13-10(3-2-6-18-13)14(22)20-7-4-16(5-8-20)11(15(23)24)9-12(21)19-16/h2-3,6,11H,4-5,7-9H2,1H3,(H,17,18)(H,19,21)(H,23,24)
• InChIKey: FONMVPZPWKMSJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(methylamino)pyridine-3-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[2-(methylamino)pyridine-3-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{[2-(methylamino)-3-pyridinyl]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6809633
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.437562
• LogD (pH = 7.4): -3.8571858
• Log P: -2.2176669
• Molar Refractivity: 86.9766 cm^3
• Polarizability: 32.2066 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.75
• LOG S: -2.29
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 3