6-[9-oxo-8-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxylic acid

• ChemBase ID: 435127
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(C(=O)O)cc1)CCC2)C(C)C
• Canonical SMILES: CC(N1CC2(CCCN(C2)c2ccc(cn2)C(=O)O)CCC1=O)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)21-12-18(8-6-16(21)22)7-3-9-20(11-18)15-5-4-14(10-19-15)17(23)24/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,23,24)
• InChIKey: GKCBYERLBNUKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[9-oxo-8-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-{8-isopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carboxylic acid
• Synonyms: 6-(8-isopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9789172
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2136158
• LogD (pH = 7.4): -0.74509865
• Log P: 0.26834568
• Molar Refractivity: 92.0749 cm^3
• Polarizability: 34.770924 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.18
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3