2-[7-(2,2-dimethylpropyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase ID: 854092
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CC2(C(=O)N(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1nc2CCCc2cc1C(=O)O)CC(C)(C)C
• InChI: InChI=1S/C22H31N3O3/c1-21(2,3)13-25-10-5-8-22(20(25)28)9-11-24(14-22)18-16(19(26)27)12-15-6-4-7-17(15)23-18/h12H,4-11,13-14H2,1-3H3,(H,26,27)
• InChIKey: YBIRHVQFZIJKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(2,2-dimethylpropyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[7-(2,2-dimethylpropyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• Synonyms: 2-[7-(2,2-dimethylpropyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6671934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4358711
• LogD (pH = 7.4): 1.0945029
• Log P: 1.4413162
• Molar Refractivity: 109.112 cm^3
• Polarizability: 41.24477 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: 2.96
• LOG S: -4.54
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4