6-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxylic acid

• ChemBase ID: 684572
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C12(C(=O)N(CCC2)CCC)CN(c2ncc(C(=O)O)cc2)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C17H23N3O3/c1-2-8-19-9-3-6-17(16(19)23)7-10-20(12-17)14-5-4-13(11-18-14)15(21)22/h4-5,11H,2-3,6-10,12H2,1H3,(H,21,22)
• InChIKey: WHYRQQOBCFUPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxylic acid
• Synonyms: 6-(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.980199
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23104878
• LogD (pH = 7.4): -0.73096484
• Log P: 0.2863111
• Molar Refractivity: 87.7849 cm^3
• Polarizability: 32.9363 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -2.92
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4