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

• ChemBase ID: 516279
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(C(=O)O)ccc1)CC2)C(C)C
• Canonical SMILES: CC(N1CC2(CCN(CC2)c2cccc(n2)C(=O)O)CCC1=O)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)21-12-18(7-6-16(21)22)8-10-20(11-9-18)15-5-3-4-14(19-15)17(23)24/h3-5,13H,6-12H2,1-2H3,(H,23,24)
• InChIKey: QSABGWBMCBLYDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.4315544
• Log P: 0.12893222
• Molar Refractivity: 91.8569 cm^3
• Polarizability: 34.77755 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.7290177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11355129

供应商提供(Chembridge)

• Log P: 1.29
• LOG S: -2.72
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1