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

• ChemBase ID: 821519
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)CCc1ncccc1
• Canonical SMILES: OC(=O)C1CC2(CN1CCc1ccccn1)CCN(CC2)C(=O)C
• InChI: InChI=1S/C18H25N3O3/c1-14(22)20-10-6-18(7-11-20)12-16(17(23)24)21(13-18)9-5-15-4-2-3-8-19-15/h2-4,8,16H,5-7,9-13H2,1H3,(H,23,24)
• InChIKey: PRUYHYNQGRVFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5117686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4120834
• LogD (pH = 7.4): -2.4070797
• Log P: -2.4069
• Molar Refractivity: 89.6577 cm^3
• Polarizability: 35.099586 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.1
• LOG S: -3.78
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4