2-methyl-N-({8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 336412
• Molecular Formular: C21H24F3N3O2S
• Molecular Mass: 439.4943696
• Monoisotopic Mass: 439.15413268
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3c(c(ccc3F)F)F)CC2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C21H24F3N3O2S/c1-13-26-18(12-30-13)20(28)25-10-14-4-5-21(29-14)6-8-27(9-7-21)11-15-16(22)2-3-17(23)19(15)24/h2-3,12,14H,4-11H2,1H3,(H,25,28)
• InChIKey: UOSGBZQXRKNWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-({8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-({8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-methyl-N-{[8-(2,3,6-trifluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.612432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18455559
• LogD (pH = 7.4): 1.9561447
• Log P: 2.7370129
• Molar Refractivity: 108.1674 cm^3
• Polarizability: 40.686073 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -5.99
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5