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

• ChemBase ID: 543670
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)Cn2cncc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)Cn1cncc1
• InChI: InChI=1S/C18H26N4O3/c23-16(12-20-9-6-19-14-20)21-8-5-18(13-21)4-1-7-22(17(18)24)15-2-10-25-11-3-15/h6,9,14-15H,1-5,7-8,10-13H2
• InChIKey: XLWLMYKZZOKEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4138724
• LogD (pH = 7.4): -0.949437
• Log P: -0.8900602
• Molar Refractivity: 92.6981 cm^3
• Polarizability: 35.736214 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.33
• LOG S: -2.75
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3