8-[(5-ethylpyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 861972
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H25N3O3/c1-3-13-4-5-14(19-11-13)12-21-8-6-18(7-9-21)15(17(23)24)10-16(22)20(18)2/h4-5,11,15H,3,6-10,12H2,1-2H3,(H,23,24)
• InChIKey: IURKOCRHORXJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(5-ethylpyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(5-ethylpyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(5-ethylpyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -1.02

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.683453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.161711
• LogD (pH = 7.4): -2.406099
• Log P: -2.168491
• Molar Refractivity: 90.1569 cm^3
• Polarizability: 35.096317 Å^3
• Polar Surface Area: 73.74 Å^2