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

• ChemBase ID: 431440
• Molecular Formular: C18H22F2N2O4
• Molecular Mass: 368.3750864
• Monoisotopic Mass: 368.15476363
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O)F
• InChI: InChI=1S/C18H22F2N2O4/c1-21-15(23)10-14(16(24)25)18(21)5-7-22(8-6-18)11-12-3-2-4-13(9-12)26-17(19)20/h2-4,9,14,17H,5-8,10-11H2,1H3,(H,24,25)
• InChIKey: BWWAWNRDLZYHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8104463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2635704
• LogD (pH = 7.4): -1.2935684
• Log P: -1.2596767
• Molar Refractivity: 89.6659 cm^3
• Polarizability: 34.46563 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -3.1
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5