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

• ChemBase ID: 441502
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: C(=O)(c1c(nccc1)OCC)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-2-24-14-12(4-3-7-18-14)15(21)20-8-5-17(6-9-20)10-13(16(22)23)19-11-17/h3-4,7,13,19H,2,5-6,8-11H2,1H3,(H,22,23)
• InChIKey: IDKSRKCXUXIXQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.87328076
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9256884
• LogD (pH = 7.4): -1.9256454
• Log P: -1.9255962
• Molar Refractivity: 87.769 cm^3
• Polarizability: 33.84239 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.22
• LOG S: -5.2
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4