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

• ChemBase ID: 759980
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)Cn2nccn2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)Cn1nccn1
• InChI: InChI=1S/C17H25N5O3/c23-15(12-22-18-6-7-19-22)20-9-5-17(13-20)4-1-8-21(16(17)24)14-2-10-25-11-3-14/h6-7,14H,1-5,8-13H2
• InChIKey: AXJKIGSRQYYLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2431087
• LogD (pH = 7.4): -1.2431064
• Log P: -1.2431062
• Molar Refractivity: 102.6786 cm^3
• Polarizability: 34.879387 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: -0.37
• LOG S: -2.73
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 3