8-(5-acetylpyridin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 681929
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1ncc(C(=O)C)cc1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C19H27N3O3/c1-3-8-22-13-19(11-16(22)18(24)25)6-9-21(10-7-19)17-5-4-15(12-20-17)14(2)23/h4-5,12,16H,3,6-11,13H2,1-2H3,(H,24,25)
• InChIKey: DBOUQLLFNFIQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-acetylpyridin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(5-acetylpyridin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(5-acetyl-2-pyridinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3548428
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8598119
• LogD (pH = 7.4): -0.7556183
• Log P: -0.75492936
• Molar Refractivity: 97.0841 cm^3
• Polarizability: 36.996025 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -5.44
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 5