4-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carboxylic acid

• ChemBase ID: 832971
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(C(=O)O)ncc1)CCC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)c1ccnc(c1)C(=O)O
• InChI: InChI=1S/C20H27N3O3/c24-18-6-9-20(14-23(18)15-4-1-2-5-15)8-3-11-22(13-20)16-7-10-21-17(12-16)19(25)26/h7,10,12,15H,1-6,8-9,11,13-14H2,(H,25,26)
• InChIKey: LHQLYDCOSHBJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carboxylic acid
• Synonyms: 4-(8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1931577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62225497
• LogD (pH = 7.4): 0.60602534
• Log P: 0.6217026
• Molar Refractivity: 98.6352 cm^3
• Polarizability: 37.72439 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: 1.92
• LOG S: -3.45
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3