8-(3-cyano-2-methoxypyridin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 424916
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1c(c(ncc1)OC)C#N)CC2
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C16H18N4O4/c1-24-14-10(9-17)12(2-5-18-14)20-6-3-16(4-7-20)11(15(22)23)8-13(21)19-16/h2,5,11H,3-4,6-8H2,1H3,(H,19,21)(H,22,23)
• InChIKey: OFXNAKKHHDYFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-cyano-2-methoxypyridin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(3-cyano-2-methoxypyridin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(3-cyano-2-methoxy-4-pyridinyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.525206
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.5056436
• LogD (pH = 7.4): -3.7181044
• Log P: -0.85574913
• Molar Refractivity: 84.5244 cm^3
• Polarizability: 31.879705 Å^3
• Polar Surface Area: 115.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.02
• LOG S: -3.2
• Polar Surface Area: 115.55 Å^2
• Rotatable Bonds: 3