N-[(8-{[3-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxolane-2-carboxamide

• ChemBase ID: 368787
• Molecular Formular: C22H29F3N2O3
• Molecular Mass: 426.4724696
• Monoisotopic Mass: 426.21302746
• SMILES: C(c1cc(CN2CCC3(OC(CNC(=O)C4OCCC4)CC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1CCCO1)NCC1CCC2(O1)CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H29F3N2O3/c23-22(24,25)17-4-1-3-16(13-17)15-27-10-8-21(9-11-27)7-6-18(30-21)14-26-20(28)19-5-2-12-29-19/h1,3-4,13,18-19H,2,5-12,14-15H2,(H,26,28)
• InChIKey: MZBDLDWGPWRXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-{[3-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[(8-{[3-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxolane-2-carboxamide
• Synonyms: N-({8-[3-(trifluoromethyl)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2535925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13070983
• LogD (pH = 7.4): 1.6395619
• Log P: 2.6085055
• Molar Refractivity: 107.284 cm^3
• Polarizability: 40.95214 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: 3.08
• LOG S: -4.77
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5