2-methoxy-N-({8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase ID: 453629
• Molecular Formular: C19H25F3N2O3
• Molecular Mass: 386.4086096
• Monoisotopic Mass: 386.18172733
• SMILES: c1(c(c(ccc1F)F)F)CN1CCC2(OC(CNC(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C19H25F3N2O3/c1-26-12-17(25)23-10-13-4-5-19(27-13)6-8-24(9-7-19)11-14-15(20)2-3-16(21)18(14)22/h2-3,13H,4-12H2,1H3,(H,23,25)
• InChIKey: BYHVFUUQCACVJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-({8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC Traditional name: 2-methoxy-N-({8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• Synonyms: 2-methoxy-N-{[8-(2,3,6-trifluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.790202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0114452
• LogD (pH = 7.4): 0.76014096
• Log P: 1.541009
• Molar Refractivity: 94.6732 cm^3
• Polarizability: 36.105328 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.41
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5