4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 525787
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C17H28N4O3/c1-13-14(11-23-4)15(18-24-13)16(22)21-10-9-20(3)17(12-21)5-7-19(2)8-6-17/h5-12H2,1-4H3
• InChIKey: ISGCIDSIRTXKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 4-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0
• Log P: -0.64
• LOG S: -2.42

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.7112718
• LogD (pH = 7.4): -1.6760838
• Log P: -0.10533355
• Molar Refractivity: 94.1074 cm^3
• Polarizability: 35.33307 Å^3
• Polar Surface Area: 62.05 Å^2