8-acetyl-2-(2-ethoxypyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 489172
• Molecular Formular: C19H25N3O5
• Molecular Mass: 375.4189
• Monoisotopic Mass: 375.17942092
• SMILES: N1(C(=O)c2c(nccc2)OCC)C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2
• Canonical SMILES: CCOc1ncccc1C(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C
• InChI: InChI=1S/C19H25N3O5/c1-3-27-16-14(5-4-8-20-16)17(24)22-12-19(11-15(22)18(25)26)6-9-21(10-7-19)13(2)23/h4-5,8,15H,3,6-7,9-12H2,1-2H3,(H,25,26)
• InChIKey: DHGLLLXUEYNFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-2-(2-ethoxypyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-acetyl-2-(2-ethoxypyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-acetyl-2-[(2-ethoxy-3-pyridinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.495173
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8521994
• LogD (pH = 7.4): -3.2245076
• Log P: 0.010049822
• Molar Refractivity: 97.3349 cm^3
• Polarizability: 37.252213 Å^3
• Polar Surface Area: 100.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.02
• LOG S: -3.26
• Polar Surface Area: 100.04 Å^2
• Rotatable Bonds: 4