8-(3-carboxy-4,6-dimethylpyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 327640
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1c(c(cc(n1)C)C)C(=O)O)CC2
• Canonical SMILES: Cc1cc(C)c(c(n1)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C(=O)O
• InChI: InChI=1S/C18H23N3O5/c1-10-8-11(2)19-15(14(10)17(25)26)21-6-4-18(5-7-21)12(16(23)24)9-13(22)20(18)3/h8,12H,4-7,9H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: MZIYHUFNWZBJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-carboxy-4,6-dimethylpyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(3-carboxy-4,6-dimethylpyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(3-carboxy-4,6-dimethylpyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6873589
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.2476456
• LogD (pH = 7.4): -4.9443183
• Log P: -1.5852741
• Molar Refractivity: 94.1252 cm^3
• Polarizability: 35.2333 Å^3
• Polar Surface Area: 111.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.44
• LOG S: -2.21
• Polar Surface Area: 111.04 Å^2
• Rotatable Bonds: 3