2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 420225
• Molecular Formular: C21H24FN3O3
• Molecular Mass: 385.4319632
• Monoisotopic Mass: 385.18016986
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)c2cc(F)ccc2)CC3)c(onc1C)C
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H24FN3O3/c1-14-18(15(2)28-23-14)12-25-13-21(11-19(25)26)6-8-24(9-7-21)20(27)16-4-3-5-17(22)10-16/h3-5,10H,6-9,11-13H2,1-2H3
• InChIKey: CMWOLIPAAMFBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2738221
• LogD (pH = 7.4): 1.2738643
• Log P: 1.2738649
• Molar Refractivity: 103.5031 cm^3
• Polarizability: 38.323257 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.09
• LOG S: -2.94
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3