N-({8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase ID: 790498
• Molecular Formular: C18H25F3N4O2
• Molecular Mass: 386.4119096
• Monoisotopic Mass: 386.19296072
• SMILES: c1(N2CCC3(OC(CNC(=O)C)CC3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H25F3N4O2/c1-13(26)23-12-15-3-5-17(27-15)7-10-25(11-8-17)16-22-9-4-14(24-16)2-6-18(19,20)21/h4,9,15H,2-3,5-8,10-12H2,1H3,(H,23,26)
• InChIKey: UHUFSMQURIFPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC Traditional name: N-({8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• Synonyms: N-({8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.224742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6653736
• LogD (pH = 7.4): 1.6754535
• Log P: 1.6755837
• Molar Refractivity: 94.6695 cm^3
• Polarizability: 35.194668 Å^3
• Polar Surface Area: 67.35 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: 1.35
• LOG S: -3.17
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5