8-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 339153
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C1(=O)OC2(CCN(Cc3cnc(nc3)C3CCCCC3)CC2)CO1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H25N3O3/c22-17-23-13-18(24-17)6-8-21(9-7-18)12-14-10-19-16(20-11-14)15-4-2-1-3-5-15/h10-11,15H,1-9,12-13H2
• InChIKey: WVCHDAXXEIVGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.33629784
• LogD (pH = 7.4): 1.4536688
• Log P: 2.455417
• Molar Refractivity: 89.5116 cm^3
• Polarizability: 35.056953 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.28
• LOG S: -1.7
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 3