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

• ChemBase ID: 567209
• Molecular Formular: C18H21FN2O5
• Molecular Mass: 364.3681432
• Monoisotopic Mass: 364.14345
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1c(ccc(c1)F)OC)CC2
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)F
• InChI: InChI=1S/C18H21FN2O5/c1-20-15(22)10-13(17(24)25)18(20)5-7-21(8-6-18)16(23)12-9-11(19)3-4-14(12)26-2/h3-4,9,13H,5-8,10H2,1-2H3,(H,24,25)
• InChIKey: OTSLVUHOIIBUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.596326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8595207
• LogD (pH = 7.4): -3.3049293
• Log P: 0.039393026
• Molar Refractivity: 90.2025 cm^3
• Polarizability: 34.207428 Å^3
• Polar Surface Area: 87.15 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: 0.61
• LOG S: -2.38
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3