2-{7-ethyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase ID: 350171
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CC2(C(=O)N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)c1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-2-21-9-4-7-19(18(21)25)8-10-22(12-19)16-14(17(23)24)11-13-5-3-6-15(13)20-16/h11H,2-10,12H2,1H3,(H,23,24)
• InChIKey: GJFVXWXMKUMUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-ethyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{7-ethyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• Synonyms: 2-(7-ethyl-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: 2.6657352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17037717
• LogD (pH = 7.4): -0.17099315
• Log P: 0.17582689
• Molar Refractivity: 95.7183 cm^3
• Polarizability: 35.73726 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: 1.73
• LOG S: -3.18
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3