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

• ChemBase ID: 428076
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C17H28N4O2/c1-4-5-14-12-15(18-23-14)16(22)21-11-10-20(3)17(13-21)6-8-19(2)9-7-17/h12H,4-11,13H2,1-3H3
• InChIKey: UPBVRZXBLJAXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl-4-(5-propyl-1,2-oxazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 1,9-dimethyl-4-(5-propyl-1,2-oxazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 1,9-dimethyl-4-[(5-propylisoxazol-3-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6384892
• LogD (pH = 7.4): -0.586752
• Log P: 0.98598075
• Molar Refractivity: 91.6653 cm^3
• Polarizability: 34.62235 Å^3
• Polar Surface Area: 52.82 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: 0.69
• LOG S: -2.13
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3