7-(oxan-4-yl)-2-[2-(1H-1,2,3-triazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 420537
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)Cn2nncc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)Cn1nncc1
• InChI: InChI=1S/C17H25N5O3/c23-15(12-21-9-6-18-19-21)20-8-5-17(13-20)4-1-7-22(16(17)24)14-2-10-25-11-3-14/h6,9,14H,1-5,7-8,10-13H2
• InChIKey: DQFDYNGLBOJOJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(oxan-4-yl)-2-[2-(1H-1,2,3-triazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(oxan-4-yl)-2-[2-(1,2,3-triazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(tetrahydro-2H-pyran-4-yl)-2-(1H-1,2,3-triazol-1-ylacetyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.94829094
• LogD (pH = 7.4): -0.9482821
• Log P: -0.948282
• Molar Refractivity: 102.107 cm^3
• Polarizability: 34.88978 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.51
• LOG S: -2.61
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 3