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

• ChemBase ID: 774334
• Molecular Formular: C18H20F2N2O5
• Molecular Mass: 382.3586064
• Monoisotopic Mass: 382.13402819
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc(OC(F)F)ccc1)CC2
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)F
• InChI: InChI=1S/C18H20F2N2O5/c1-21-14(23)10-13(16(25)26)18(21)5-7-22(8-6-18)15(24)11-3-2-4-12(9-11)27-17(19)20/h2-4,9,13,17H,5-8,10H2,1H3,(H,25,26)
• InChIKey: BJXSTPYWCAFNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8791618
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.80234605
• LogD (pH = 7.4): -2.4007876
• Log P: 0.8234493
• Molar Refractivity: 89.995 cm^3
• Polarizability: 34.070137 Å^3
• Polar Surface Area: 87.15 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: 0.75
• LOG S: -2.63
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4