2-acetyl-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 500152
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)Cc1cnccc1)CC2)C(=O)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C18H23N3O4/c1-13(22)21-12-18(10-15(21)17(24)25)4-7-20(8-5-18)16(23)9-14-3-2-6-19-11-14/h2-3,6,11,15H,4-5,7-10,12H2,1H3,(H,24,25)
• InChIKey: LFUKZOSYGQSGAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-(3-pyridinylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7677917
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2112107
• LogD (pH = 7.4): -3.7963808
• Log P: -1.5986487
• Molar Refractivity: 89.861 cm^3
• Polarizability: 34.902893 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.79
• LOG S: -1.05
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3