7-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 401745
• Molecular Formular: C18H20F3N3O2
• Molecular Mass: 367.3655096
• Monoisotopic Mass: 367.15076156
• SMILES: c1(nc2c(n1C)ccc(C(F)(F)F)c2)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1nc3c(n1C)ccc(c3)C(F)(F)F)COCC2
• InChI: InChI=1S/C18H20F3N3O2/c1-23-14-3-2-12(18(19,20)21)8-13(14)22-15(23)9-24-10-17(5-4-16(24)25)6-7-26-11-17/h2-3,8H,4-7,9-11H2,1H3
• InChIKey: WHZQVPXVUDOWTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.846
• LogD (pH = 7.4): 1.9050422
• Log P: 1.9058539
• Molar Refractivity: 89.1401 cm^3
• Polarizability: 34.48292 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.3
• LOG S: -4.3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3