3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 610563
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1cc(no1)C1CCCCC1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1onc(c1)C1CCCCC1)CCNCC2
• InChI: InChI=1S/C17H24N4O3/c22-15-17(6-8-18-9-7-17)19-16(23)21(15)11-13-10-14(20-24-13)12-4-2-1-3-5-12/h10,12,18H,1-9,11H2,(H,19,23)
• InChIKey: AZUWMCYNACDHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[(3-cyclohexyl-5-isoxazolyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0793495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3200517
• LogD (pH = 7.4): -1.6223735
• Log P: 0.51811117
• Molar Refractivity: 87.8648 cm^3
• Polarizability: 33.826874 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.57
• LOG S: -2.96
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 3