8-[2-(3-fluorophenyl)acetyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 579760
• Molecular Formular: C18H21FN2O4
• Molecular Mass: 348.3687432
• Monoisotopic Mass: 348.14853538
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Cc1cc(F)ccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H21FN2O4/c1-20-15(22)11-14(17(24)25)18(20)5-7-21(8-6-18)16(23)10-12-3-2-4-13(19)9-12/h2-4,9,14H,5-8,10-11H2,1H3,(H,24,25)
• InChIKey: LHOYRZFJNMRVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0610785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2737104
• LogD (pH = 7.4): -2.9457684
• Log P: 0.17722967
• Molar Refractivity: 87.7907 cm^3
• Polarizability: 33.674988 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.65
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3